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掺杂对2H-MoTe_(2)光电特性影响的第一性原理研究
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作者 徐中辉 赵书亮 +1 位作者 王利峰 刘川川 《原子与分子物理学报》 北大核心 2024年第3期163-169,共7页
MoTe_(2)是一种非空间反演对称性半导体,由线性偏振光照射,在无偏压条件下可以直接产生光电流,但是非常微弱.掺杂可以改变电子能带结构和降低空间反演对称性,从而有效的增强光电流.本文基于非平衡格林函数-密度泛函理论,采用第一性原理... MoTe_(2)是一种非空间反演对称性半导体,由线性偏振光照射,在无偏压条件下可以直接产生光电流,但是非常微弱.掺杂可以改变电子能带结构和降低空间反演对称性,从而有效的增强光电流.本文基于非平衡格林函数-密度泛函理论,采用第一性原理,计算了本征、Nb掺杂、Ti掺杂和W掺杂2H-MoTe_(2)的能带结构、透射谱和光电流.能带结构表明:Nb掺杂使半导体2H-MoTe_(2)能带穿越费米能级,转变为金属特性;Ti和W掺杂减小了2H-MoTe_(2)的带隙,能带没有穿越费米能级,依然为半导体.掺杂都降低2H-MoTe_(2)的反演对称对称性,从本征的D3h转变为Cs.从而在线偏振光的照射下可以有效的提高2H-MoTe_(2)的光电流.同时,发现掺杂可以提高单层2H-MoTe_(2)在低光子能量下的消光比,如Nb和Ti掺杂单层2H-MoTe_(2)分别在光子能量1.1 eV和1.2 eV处取得39.48和28.48的高消光比.这些结果表明掺杂可以有效增强单层2H-MoTe_(2)的光电流和消光比,可以应用于指导2H-MoTe_(2)在光电器件的设计,特别是在红外光探测领域增添了许多可能. 展开更多
关键词 2h-mote_(2) 光电效应 掺杂 第一性原理 光电探测器
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Growth and characterization of Bi(110)/CrTe_(2) heterostructures:Exploring interplay between magnetism and topology
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作者 袁震宇 杨发枝 +4 位作者 吕佰晴 黄耀波 钱天 徐金朋 丁洪 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第2期449-455,共7页
The interplay between topology and magnetism is vital for realizing exotic quantum phenomena,significant examples including quantum anomalous Hall effect,axion insulators,and high-order topological states.These states... The interplay between topology and magnetism is vital for realizing exotic quantum phenomena,significant examples including quantum anomalous Hall effect,axion insulators,and high-order topological states.These states host great potential for future applications in high-speed and low-consumption electronic devices.Despite being extensively investigated,practical platforms are still scarce.In this work,with molecular beam epitaxy(MBE),we provide the first experimental report on high-quality Bi(110)/CrTe_(2) magnetic heterostructure.By employing in-situ high-resolution scanning tunneling microscopy,we are able to examine the interaction between magnetism and topology.There is a potential edge state at an energy level above the Fermi level,but no edge states observed near the Fermi level The absence of high-order topological corner states near EF highlights the importance of lattice matching and interface engineering in designing high-order topological states.Our study provides key insights into the interplay between two-dimensional magnetic and topological materials and offers an important dimension for engineering magnetic topological states. 展开更多
关键词 bismuth(110) chromium ditelluride(CrTe_(2)) topological states scanning tunneling microscopy(STM)
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Microscopic growth mechanism and edge states of monolayer 1T'-MoTe_(2)
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作者 赵海鹏 刘隐 +7 位作者 杨胜国 林陈昉 陈明星 Kai Braun 罗心仪 李思宇 潘安练 王笑 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期605-611,共7页
Transition metal ditellurides(TMTDs)have versatile physical properties,including non-trivial topology,Weyl semimetal states and unique spin texture.Controlled growth of high-quality and large-scale monolayer TMTDs wit... Transition metal ditellurides(TMTDs)have versatile physical properties,including non-trivial topology,Weyl semimetal states and unique spin texture.Controlled growth of high-quality and large-scale monolayer TMTDs with preferred crystal phases is crucial for their applications.Here,we demonstrate the epitaxial growth of 1T'-MoTe_(2) on Au(111)and graphitized silicon carbide(Gr/SiC)by molecular beam epitaxy(MBE).We investigate the morphology of the grown1T'-MoTe_(2) at the atomic level by scanning tunnelling microscopy(STM)and reveal the corresponding microscopic growth mechanism.It is found that the unique ordered Te structures preferentially deposited on Au(111)regulate the growth of monolayer single crystal 1T'-MoTe_(2),while the Mo clusters were preferentially deposited on the Gr/SiC substrate,which impedes the ordered growth of monolayer MoTe_(2).We confirm that the size of single crystal 1T'-MoTe_(2) grown on Au(111)is nearly two orders of magnitude larger than that on Gr/SiC.By scanning tunnelling spectroscopy(STS),we observe that the STS spectrum of the monolayer 1T'-MoTe_(2) nano-island at the edge is different from that at the interior,which exhibits enhanced conductivity. 展开更多
关键词 transition metal ditellurides 1T'-MoTe_(2) microscopic growth mechanism scanning tunneling microscopy/spectroscopy(STM/S)
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空位缺陷对单层2H-MoTe_(2)光电效应的第一性原理研究
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作者 徐中辉 赵书亮 刘川川 《人工晶体学报》 CAS 北大核心 2022年第12期2048-2054,共7页
MoTe_(2)由于其类石墨烯的堆叠方式和丰富的相结构而引起科研人员的广泛研究,特别是合适的禁带宽度使其在光电器件领域有着光明的应用前景。基于非平衡格林函数-密度泛函理论,通过第一性原理计算方法,研究了不同原子空位缺陷对单层2H-Mo... MoTe_(2)由于其类石墨烯的堆叠方式和丰富的相结构而引起科研人员的广泛研究,特别是合适的禁带宽度使其在光电器件领域有着光明的应用前景。基于非平衡格林函数-密度泛函理论,通过第一性原理计算方法,研究了不同原子空位缺陷对单层2H-MoTe_(2)光电效应的影响。结果表明:不同空位缺陷下2H-MoTe_(2)器件的光电流函数与唯象理论相符合。光子能量在1.0~2.8 eV时,2Te空位缺陷对单层2H-MoTe_(2)的光电流有显著提升,特别是在光子能量2.6 eV时获得所有器件的最大光电流。利用能带结构发现不同原子空位缺陷都导致单层2H-MoTe_(2)的价带向高能级处偏移,而导带向低能级处偏移,减小了带隙,在线性偏振光的照射下有利于电子从价带跃迁到导带形成光电流。同时发现1Te空位缺陷和Mo空位缺陷的单层2H-MoTe_(2)在远离费米能级处具有相似的能带结构,从而导致在光子能量大于1.6 eV时,1Te空位和Mo空位器件的光电流随光子能量的变化拥有相同的变化趋势。这些计算结果可以用于指导MoTe_(2)光电器件的设计。 展开更多
关键词 2h-mote_(2) 光电器件 光电效应 第一性原理 能带结构 空位缺陷
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Comparative analysis of frictional behavior and mechanism of molybdenum ditelluride with different structures
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作者 Lina ZHANG Xinfeng TAN +2 位作者 Jianguo JIAO Dan GUO Jianbin LUO 《Friction》 SCIE EI CAS CSCD 2024年第1期110-119,共10页
Two-dimensional(2D)transition metal dichalcogenides(TMDCs)have layered structures with excellent tribological properties.Since the energy difference between hexagonal-molybdenum ditelluride(2H-MoTe_(2))and distorted o... Two-dimensional(2D)transition metal dichalcogenides(TMDCs)have layered structures with excellent tribological properties.Since the energy difference between hexagonal-molybdenum ditelluride(2H-MoTe_(2))and distorted octahedral-molybdenum ditelluride(1T′-MoTe_(2))is very small among the transition metal dichalcogenides(TMDCs),MoTe_(2) becomes one of the most promising candidates for phase engineering.In our experiment,we found that the friction force and friction coefficient(COF)of 2H-MoTe_(2) were an order of magnitude smaller than those of 1T′-MoTe_(2) by the atomic force microscope(AFM)experiments.The friction difference between 1T′-MoTe_(2) and 2H-MoTe_(2) was further verified in molecular dynamics(MD)simulations.The density functional theory(DFT)calculations suggest that the friction contrast is related to the difference in sliding energy barrier of the potential energy surface(PES)for a tip sliding across the surface.The PES obtained from the DFT calculation indicates that the maximum energy barrier and the minimum energy path(MEP)energy barrier of 2H-MoTe_(2) are both smaller than those of 1T′-MoTe_(2),which means that less energy needs to be dissipated during the sliding process.The difference in energy barrier of the PES could be ascribed to its larger interlayer spacing and weaker Mo–Te interatomic interactions within the layers of 2H-MoTe_(2) than those of 1T′-MoTe_(2).The obvious friction difference between 1T′-MoTe_(2) and 2H-MoTe_(2) not only provides a new non-destructive means to detect the phase transition by the AFM,but also provides a possibility to tune friction by controlling the phase transition,which has the potential to be applied in extreme environments such as space lubrication. 展开更多
关键词 FRICTION two-dimensional(2D)materials distorted octahedral-molybdenum ditelluride(1T′-MoTe_(2)) hexagonal-molybdenum ditelluride(2h-mote_(2)) phase transition
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