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First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe
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作者 QIU Shenhao XIAO Qingquan +1 位作者 TANG Huazhu XIE Quan 《无机化学学报》 SCIE CAS CSCD 北大核心 2024年第11期2250-2258,共9页
The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct... The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious. 展开更多
关键词 first principle two-dimensional GaSe electronic structure magnetic property optical property
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非对称石墨烯p-n结中电子聚焦点移动现象
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作者 刘以琳 田宏玉 《邵阳学院学报(自然科学版)》 2017年第3期85-88,共4页
基于电子光学性质,文章研究了非对称石墨烯p-n结中电子聚焦点的移动现象.应用非平衡格林函数方法展示了不同情况下聚焦点移动规律,并根据电子在界面散射行为解释了该现象.
关键词 电子光学性质 聚焦点移动现象 界面散射
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Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons
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作者 鲁道邦 罗长更 +2 位作者 宋玉玲 潘群娜 濮春英 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第2期205-211,I0001,共8页
The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are m... The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metal- lic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated 0 atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, reflection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices. 展开更多
关键词 FIRST-PRINCIPLES Electronic properties Optical properties O termination Graphene nanoribbons
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First-principles investigations of structural, mechanical, electronic and optical properties of U_3Si_2-type AlSc_2Si_2 under high pressure
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作者 张旭东 王峰 姜伟 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2017年第1期148-156,共9页
The structural, elastic, electronic and optical properties for U3Si2-type AlSc2Si2 compound under pressure were systematically investigated by using the first-principles calculations. The values of elastic constants a... The structural, elastic, electronic and optical properties for U3Si2-type AlSc2Si2 compound under pressure were systematically investigated by using the first-principles calculations. The values of elastic constants and elastic moduli indicate that AlSc2Si2 keeps mechanical stability under high pressure. The mechanical properties of AISc2Si2 are compared with those of Al3Sc. The results indicate that AlSc2Si2 is harder than AI3Sc. Anisotropic constant AU and 3D curved surface of elastic moduli predict that AISc2Si2 is obviously anisotropic under pressure. The electronic structure of AlSc2Si2 exhibits metallic character and the metallicity decreases with the elevated pressure. In addition, optical properties as a function of pressure were calculated and analyzed. The present work provides theoretical support for further experimental work and industrial applications. 展开更多
关键词 U3Si2-type AlSc2Si2 mechanical properties electronic structure optical properties first-principles calculations
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First principles calculation on ternary stannide phase narrow band gap semiconductor Na_2MgSn 被引量:1
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作者 王一夫 夏庆林 +1 位作者 潘留仙 余燕 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第6期1853-1858,共6页
The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GG... The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 eV.The density of state(DOS)and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c(ij) were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV. 展开更多
关键词 stannide phase Na2MgSn first principles electronic structures chemical bonding elastic properties optical properties
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Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN
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作者 许明耀 徐明 +1 位作者 段满益 胡庆平 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2010年第3期293-296,I0001,共5页
The electronic structures and optical properties of rocksalt indium nitride (INN) under pressure were studied using the first-principles calculation by considering the exchange and correlation potentials with the ge... The electronic structures and optical properties of rocksalt indium nitride (INN) under pressure were studied using the first-principles calculation by considering the exchange and correlation potentials with the generalized gradient approximation. The calculated lattice constant shows good agreement with the experimental value. It is interestingly found that the band gap energy Eg at the F or X point remarkably increases with increasing pressure, but Eg at the L point does not increase obviously. The pressure coefficient of Eg is calculated to be 44 meV/GPa at the F point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states. 展开更多
关键词 Density functional theory Electronic structure Optical property Rocksalt InN
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Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2
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作者 孟强强 王加军 +1 位作者 黄静 李群祥 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第2期155-160,I0001,共7页
Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated (i... Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated (i.e. V-N and Cr-C) and non-compensated (i.e. V-C and Cr-N) codoped anatase TiO2 by performing extensive density functional theory calculations. Theoretical results show that oxygen vacancy prefers to the neighboring site of metal dopant (i.e. V or Cr atom). After introduction of oxygen vacancy, the unoccupied impurity bands located within band gap of these codoped TiO2 will be filled with electrons, and the posi- tion of conduction band offset does not change obviously, which result in the reduction of photoinduced carrier recombination and the good performance for hydrogen production via water splitting. Moreover, we find that oxygen vacancy is easily introduced in V-N codoped TiO2 under O-poor condition. These theoretical insights are helpful for designing codoped TiO2 with high photoelectrochemical performance. 展开更多
关键词 Oxygen vacancy Band structure engineering n-p codoped Anatase TiO2
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Electronic and optical properties of anion-doped c-ZrO_2 from first-principles calculations 被引量:3
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作者 丁家峰 李新梅 +3 位作者 崔丽玲 曹粲 王会海 曹建 《Journal of Central South University》 SCIE EI CAS 2014年第7期2584-2589,共6页
Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.I... Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal. 展开更多
关键词 anion-doping first-principles calculations electronic properties optical properties
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Electronic Structure and Optical Properties of Antimony-Doped SnO_2 from First-Principle Study 被引量:2
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作者 LU Peng-Fei SHEN Yue +5 位作者 YU Zhong-Yuan ZHAO Long LI Qiong-Yao MA Shi-Jia HAN Li-Hong LIU Yu-Min 《Communications in Theoretical Physics》 SCIE CAS CSCD 2012年第1期145-150,共6页
A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Bu... A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory.The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration.The increasing Sb concentration induces the band gap narrowing.Optical transition has shifted to the low energy range with increasing Sb concentration.Other important optical constants such as the dielectric function,reflectivity,refractive index,and electron energy loss function for Sb-doped SnO2 are discussed.The optical absorption edge of SnO2 doped with Sb also shows a redshift. 展开更多
关键词 first-principle methods Sb-doped SnO2 electronic structure optical properties
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First principles study on electronic structure and optical properties of quaternary arsenide oxides YZnAsO and LaZnAsO 被引量:1
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作者 施毅敏 叶绍龙 《Journal of Central South University》 SCIE EI CAS 2011年第4期998-1003,共6页
The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).Th... The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS) were presented.The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV,respectively.The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits.The dielectric function,reflectivity,absorption coefficient,refractive index,electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO. 展开更多
关键词 YZnAsO/LaZnAsO density-functional theory generalized gradient approximation electronic structure optical properties
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Electronic and Optical Properties of Cubic SrHfO_3
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作者 刘其军 刘正堂 +1 位作者 冯丽萍 田浩 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第11期908-912,共5页
In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique... In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure. 展开更多
关键词 density functional theory electronic structure optical properties cubic SrHfO3
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Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles 被引量:2
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作者 赵龙 芦鹏飞 +5 位作者 俞重远 郭晓涛 叶寒 袁桂芳 沈阅 刘玉敏 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第5期893-900,共8页
The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional the... The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of AI1-x Cox N are found with the increase of Co concentrations. The analyses of the band structures and density of states show that AI1-xCoxN alloys exhibit a halfometallie character. Moreover, we have succeeded in demonstrating that Co doped AIN system in x = 0.125 is always antiferromagnetie, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure A1N and AI1-xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed. 展开更多
关键词 electronic structure magnetic properties optical properties Co-doped A1N first principles
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Effects of Ar ion assisted deposition on the optical and electrical characteristics of electron-beam-evaporated amorphous Si films
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作者 SHU Xiong-wen XU Chen TIAN Zeng-xia LUO Dan SHEN Guang-di 《Optoelectronics Letters》 EI 2006年第5期358-360,共3页
In this paper,the effects of Ar ion bombardment during the electron beam evaporation deposition of the amorphous Si film were investigated.It was found that the bombardment increases the light absorption by two to ele... In this paper,the effects of Ar ion bombardment during the electron beam evaporation deposition of the amorphous Si film were investigated.It was found that the bombardment increases the light absorption by two to eleven times and increases the conductance of the film by 3 000 times.This has never been reported before of amorphous Si with electron beam evaporation deposition. 展开更多
关键词 氩离子 电子 硅薄膜 沉积作用 光学性质
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Stability and electronic spectra of C_(76) N_2 isomers
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作者 滕启文 吴师 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE EI CAS CSCD 2005年第6期602-605,共4页
Study of geometries of 16 possible isomers for C76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-C76N2 where two nitrogen at... Study of geometries of 16 possible isomers for C76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-C76N2 where two nitrogen atoms substitute two apexes C(25) and C(78) near the shortest X axis and Y axis formed by two hexagons and a pentagon. Electronic structures and spectra of C76N2 were investigated. The reason for the red-shift for absorptions of C76N2 compared with that of C78(C2v) is discussed. 展开更多
关键词 C76N2 Electronic spectra INDO
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First-principle study of electronic structure and optical properties of Au-doped VO2
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作者 黄德伟 赵翠华 +2 位作者 陈建华 李玉琼 李伟洲 《Journal of Central South University》 SCIE EI CAS CSCD 2017年第2期270-275,共6页
The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O.... The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au--O bond. The band gap of Au-VO2 is smaller than that of VO〉 while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2. 展开更多
关键词 Au-VO2 electronic structure optical property FIRST-PRINCIPLE
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Synthesis and Optical Properties of ZnO Nanoparticles in Submicron PS Hollow Reactors
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作者 Xue-feng Huang Fei-fei Ju +1 位作者 Mo-zhen Wang Xue-wu Ge 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第6期719-724,I0004,共7页
ZnO nanoparticles were first encapsulated in submicron PS hollow microspheres through two-step swelling process of core-shell structured PMMA/PS (PMMA: polymethyl methao- rylate) microspheres in acid-alkali solutio... ZnO nanoparticles were first encapsulated in submicron PS hollow microspheres through two-step swelling process of core-shell structured PMMA/PS (PMMA: polymethyl methao- rylate) microspheres in acid-alkali solution, and the ZnO precursors, i.e. the ethanol solu- tions of (CHaCOO)2Zn and LiOH. The transmission electron microscope, X-ray diffraction, and thermogravimetric analysis results show that the feeding order of ethanol solutions of (CH3COO)2Zn and LiOH in the second swelling step has great influence on the loading efficiency and the size of ZnO nanoparticles, but little on their crystal form. The photolumi- nescence and UV-Vis absorption behavior of ZnO/PS microspheres show that the PS shell can effectively avoid the fluorescence quenching effect. 展开更多
关键词 ZnO/PS hybrid material Core-shell polymer SWELLING PS hollow microsphere Optical property
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Influence of Be-Doping on Electronic Structure and Optical Properties of ZnO 被引量:1
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作者 郑勇平 陈志高 +3 位作者 卢宇 吴青云 翁臻臻 黄志高 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2008年第12期2316-2321,共6页
The electronic structure and optical properties of Zn1-x BexO alloys were studied using first principle calculation based on density functional theory (DTF). The results indicate that the band gap of Zn1-x BexO allo... The electronic structure and optical properties of Zn1-x BexO alloys were studied using first principle calculation based on density functional theory (DTF). The results indicate that the band gap of Zn1-x BexO alloys increases as Be composition increases. The major reason is that the valence band maximum (VBM) of O2p has no obvious shift while the conduction band minimum (CBM) of Zn4s shifts to higher energy as x composition increases. Calculated results of the imaginary part of the dielectric function reveal that the peak heights at 2.0 and 6.76eV decrease as x composition increases, which is attributed to the decrease of the Zn3d states after Be substitutes for Zn. Due to the increasing transition probability from VBM of O2p to CBM of Be2s in wurtzite structure BeO,the peak height at 9.9eV is enhanced and its position shifts toward higher energy. 展开更多
关键词 ZNO BE electronic structure optical properties first principles
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First-principles study on electronic structure and optical properties of N-doped P-type β-Ga_2O_3 被引量:7
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作者 ZHANG LiYing YAN JinLiang ZHANG YiJun LI Ting DING XingWei 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2012年第1期19-24,共6页
The band structure, density of states, electron density difference and optical properties of intrinsic β-Ga2O3 and N-doped β-Ga2O3 were calculated using first-principles based on density functional theory. After N d... The band structure, density of states, electron density difference and optical properties of intrinsic β-Ga2O3 and N-doped β-Ga2O3 were calculated using first-principles based on density functional theory. After N doping, the band gap decreases, shallow acceptor impurity levels are introduced over the top of the valence band and the absorption band edge is slightly red-shifted compared to that of the intrinsic one. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of the band-to-band transitions. All calculation results indicate that N-doping is a very promising method to get P-type β-Ga2O3. 展开更多
关键词 P-type β-Ga2O3 N-doped β-Ga2O3 FIRST-PRINCIPLES electronic structure optical properties
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Electronic structure and optical properties of N-Zn co-doped-Ga_2O_3 被引量:5
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作者 YAN JinLiang ZHAO YinNv 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2012年第4期654-659,共6页
The electronic structure and optical properties of N-doped β-Ga2O3 and N-Zn co-doped β-Ga2O3 are investigated by the first-principles calculation. In the N-Zn co-doped β-Ga2O3 system, the lattice parameters of a, b... The electronic structure and optical properties of N-doped β-Ga2O3 and N-Zn co-doped β-Ga2O3 are investigated by the first-principles calculation. In the N-Zn co-doped β-Ga2O3 system, the lattice parameters of a, b, c, V decrease and the total energy Etot,l increases in comparison with N-doped β-Ga2O3. The calculated ionization energy of N-Zn co-doped β-Ga2O3 is smaller than that of N-doped β-Ga2O3. Two shallower acceptor impurity levels are introduced in N-Zn co-doped β-Ga2O3. Compared with N-doped β-Ga2O3, the major absorption peak is red-shifted and the impurity absorption edge is blue-shifted for N-Zn co-dopedβ-Ga2O3. The results show that the N-Zn co-doped β-Ga2O3 is found to be a better method to push p-type conductivity in β-Ga2O3. 展开更多
关键词 electronic structure optical properties β-Ga2O3 co-doped β-Ga2O3
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Optical and photo-carrier characterization of ultra-shallow junctions in silicon 被引量:2
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作者 HUANG QiuPing LI BinCheng REN ShengDong 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2013年第7期1294-1300,共7页
Spectroscopic ellipsometry (SE), photocarrier radiometry (PCR) and photoluminescence (PL) techniques were employed to measure the ultra-shallow junction (USJ) wafers. These USJ wafers were prepared by As+ ion implanta... Spectroscopic ellipsometry (SE), photocarrier radiometry (PCR) and photoluminescence (PL) techniques were employed to measure the ultra-shallow junction (USJ) wafers. These USJ wafers were prepared by As+ ion implantation at energies of 0.5-5 keV, at a dose of 1×1015 As+ /cm 2 and spike annealing. Experimentally the damaged layer of the as-implanted wafer and the recrystallization and activation of the post-annealed wafer were evaluated by SE in the spectral range from 0.27 to 20 m. The PCR amplitude decreased monotonically with the increasing implantation energy. The experimental results also showed that the PCR amplitudes of post-annealed USJ wafers were greatly enhanced, compared to the non-implanted and non-annealed substrate wafer. The PL measurements showed the enhanced PCR signals were attributed to the band-edge emissions of silicon. For explaining the PL enhancement, the electronic transport properties of USJ wafers were extracted via multi-wavelength PCR experiment and fitting. The fitted results showed the decreasing surface recombination velocity and the decreasing diffusion coefficient of the implanted layer contributed to the PCR signal enhancement with the decreasing implantation energy. SE, PCR and PL were proven to be non-destructive metrology tools for characterizing ultra-shallow junctions. 展开更多
关键词 photocarrier radiometry spectroscopic ellipsometry PHOTOLUMINESCENCE ultra-shallow junctions SILICON
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