Electronic properties of graphene nanoribbon doped by boron/nitrogen pair:a first-principles study

By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.

First Principle Study on Optical Properties of Tri-Group Doped(6,6) SiC Nanotubes

The optical properties of tri-group（B, Al, Ga, In） doped（6,6） SiC nanotubes（SiCNTs） are studied from first principles. The results show that the main absorption and dispersion of SiCNTs caused by the intrinsic transition appear in the ultraviolet-visible region（below 500 nm）, and the tri-group doping increases the minimum dielectric constant value resulting in enhanced transmittance. In addition, the tri-group doping can introduce a weak absorption and dispersion region in the near-mid-infrared region, and the response peak blue shifts as the diameter of the doping atom increases. Comparative studies of reflectance, absorptivity, and transmittance show that the key factors affecting the transmittance of SiCNTs are reflectance（or refractive index） rather than absorption coefficient.

First-principles Investigation of the Structural, Electronic and Elastic Properties of Al_2Ca and Al_4Sr Phases in Mg-Al-Ca(Sr) Alloy

First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2Ca has the strongest alloying ability, and Al4Sr has the highest structural stability. The densities of states （DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.

Structure stability, electronic property and voltage profile of LiFe_(1-n)NnP_(1-m)M_(m)O_(4) olivine cathode material

First-principles computational studies under density functional theory(DFT) framework were used to investigate the structural stability, conductivity and voltage profile of LiFe_(1-n)NnP_(1-m)M_(m)O_(4)(N, M = Si or S) electrode materials. It is found that the Li FeP_(7/8)Si_(1/8)O_(4) system has the most stable structure. After doping, the band gap values of the systems decrease gradually, and LiFe_(7/8)S_(1/8)PO_(4) system has a minimum band gap of 1.553 e V, attributed to the hybridization of the Fe-d and S-p orbital electrons. The Li Fe P7/8 S1/8 O4 system demonstrates the characteristic of n-type semiconductor, and other doping systems have the feature of p-type semiconductor. Charge density difference maps show that the covalent property of Si-O bond is enhanced in the Li FeP_(7/8)Si_(1/8)O_(4) system. The average distance of Li and O atoms in the S doping systems increases from 0.21026 to 0.21486 and 0.21129 nm, respectively,indicating that doping broadens significantly the channel of Li ion de-intercalation in LiFe_(7/8)S_(1/8)PO_(4) and LiFeP_(7/8)S_(1/8)O_(4). Additionally, the results of lithium intercalation potential imply that the voltages of the doping systems fallinto the range of 2.23-2.86 V.

First-principles investigation of N-Ag co-doping effect on electronic properties in p-type ZnO

The geometric structure, band structure and density of states of pure, Ag-doped, N-doped, and N-Ag codoped wurtzite ZnO have been investigated by the first-principles ultra-soft pseudopotential method based on the density functional theory. The calculated results show that the carrier concentration is increased in the ZnO crystal codoped by N and Ag, and the codoped structure is stable and is more in favour of the formation of p-type ZnO.

Electronic Structure and Optical Properties of K2Ti6O13 Doped with Transition Metal Fe or Ag

Based on the experimental study of the optical properties of K2Ti6O13 doped with Fe or Ag,their electronic structures and optical properties are studied by the first-principles method based on the density functional theory（DFT）. The calculated optical properties are consistent with the experiment results. K2Ti6O13 doped with substitutional Fe or Ag has isolated impurity bands mainly stemming from the hybridization by the Fe 3d states or Ag 4d states with Ti 3d states and O 2p states and the band gap becomes narrower, the absorption edge of K2Ti6O13 thus has a clear red shift and the absorption of visible light can be realized after doping. For Fe-doped K2Ti6O13, the impurity bands are in the middle of the band gap, suggesting that they can be used as a bridge for valence band electrons transition to the conduction band. For Ag-doped K2Ti6O13,the impurity bands form a shallow acceptor above the valence band and can reduce the recombination rate of photoexcited carriers.The experimental and calculated results are significant for the development of K2Ti6O13materials that have absorption under visible light.

Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga_2O_3

The electronic structures and the optical properties of N-doped β-Ga2O3 with different N-doping concentrations are studied using the first-principles method.We find that the N substituting O（1） atom is the most stable structure for the smallest formation energy.After N-doping,the charge density distribution significantly changes,and the acceptor impurity level is introduced above the valence band and intersects with the Fermi level.The impurity absorption edges appear to shift toward longer wavelengths with an increase in N-doping concentration.The complex refractive index shows metallic characteristics in the N-doped β-Ga2O3.

Effect of Chemical Doping on the Electronic Transport Properties of Tailoring Graphene Nanoribbons

The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.

NaCl,NaCl:Al与NaCl:Ca热释光峰值温度偏移特性

为深入地了解纯NaCl本身及其Al和Ca掺杂变体的热释光峰值温度偏移特性,通过第一性原理计算与热释光实验的结合方法,探讨了掺杂如何影响晶体的电子结构,并进一步分析热释光峰值温度的偏移机制.计算结果显示掺杂Al后NaCl的带隙略有增加至5.20 eV,掺杂Ca则导致带隙显著减小至0 eV,这些掺杂不仅改变了带隙宽度,还引入了不同的缺陷形成能,这可能导致热释光峰值温度在较低温度出现,且会随实验条件的变化而偏移.通过热释光实验对理论预测结果进行了验证,结果显示在加热速率增加时,所有样品的热释光峰值温度均有所增加,且NaCl:Al的变化最为显著,从276 K增至340 K;而在1—25 mGy剂量范围内随着辐照剂量的增加,热释光峰值温度的增长变化较小,尤其是NaCl:Ca仅从195 K增至202 K.基于第一性原理的计算及热释光峰值温度偏移特性的实验研究对于不同掺杂材料的应用具有重要参考意义.

A quantum explanation of the magnetic properties of Mn-doped graphene

Mn-doped graphene is investigated using first-principles calculations based on the density functional theory （DFT）. The magnetic moment is calculated for systems of various sizes, and the atomic populations and the density of states （DOS） are analyzed in detail. It is found that Mn doped graphene-based diluted magnetic semiconductors （DMS） have strong ferromagnetic properties, the impurity concentration influences the value of the magnetic moment, and the magnetic moment of the 8×8 supercell is greatest for a single impurity. The graphene containing two Mn atoms together is more stable in the 7×7 supercell. The analysis of the total DOS and partial density of states （PDOS） indicates that the magnetic properties of doped graphene originate from the p–d exchange, and the magnetism is given a simple quantum explanation using the Ruderman–Kittel–Kasuya–Yosida （RKKY） exchange theory.

Stability,defect and electronic properties of graphane-like carbon-halogen compounds

We perform first-principles total energy calculations to investigate the stabilities and the electronic structures of graphane-like structures of carbon-halogen compounds, where the hydrogen atoms in the graphane are substituted by halogen atoms. Three halogen elements, fluorine （F）, chlorine （C1） and bromine （Br）, are considered, and the graphane-like structures are named as CF, CC1 and CBr, respectively. It is found that for the single-atom adsorption, only the F adatom can be chemically adsorbed on the graphene. However, the stable graphane-like structures of CF, CC1 and CBr can form due to the interaction between the halogen atoms. The carbon atoms in the stable CF, CC1 and CBr compounds are in the sp3 hybridization, forming a hexagonal network similar to the graphane. The electronic band calculations show that CF and CC1 are semiconductors with band gaps of 3.28 eV and 1.66 eV, respectively, while CBr is a metal. Moreover, the molecular dynamics simulation is employed to clarify the stabilities of CF and CC1. Those two compounds are stable at room temperature. A high temperature （：〉 1200 K） is needed to damage CF, while CC1 is destroyed at 700 K. Furthermore, the effects of a vacancy on the structure and the electronic property of CF are discussed.

Electronic Transport Properties of Diblock Co-Oligomer Molecule Devices Sandwiched between Nitrogen Doping Armchair Graphene Nanoribbon Electrodes

We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-principles method based on density functional theory. Among the three models M1–M3, M1 is not doped with a heteroatom. In the left parts of M2 and M3, nitrogen atoms are doped at two edges of the nanoribbon. In the right parts, nitrogen atoms are doped at one center and at the edges of M2 and M3, respectively. Comparisons of M1, M2 and M3 show obvious rectifying characteristics, and the maximum rectification ratios are up to 42.9 in M2. The results show that the rectifying behavior is strongly dependent on the doping position of electrodes. A higher rectification ratio can be found in the dipyrimidinyl-diphenyl molecular device with asymmetric doping of left and right electrodes, which suggests that this system has a broader application in future logic and memory devices.

First-Principle Studies on the Ga and As Doping of Germanane Monolayer

The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory. Both of the two doping are thermodynamically stable. According to the band structure and partial density of the states, gallium is p-type doping. Impurity bands below the conduction band lead the absorption spectrum moves in the infrared direction. Arsenic doping has impurity level passing through the Fermi level and is n-type doping. The analysis of optical properties confirms the value of bandgap and doping properties.

第一性原理分析Al/Al_(4)SiC_(4)界面的稳定性与电子结构

针对选区激光熔化制备SiC/Al基复合材料中形成的Al/Al_(4)SiC_(4)界面,采用第一性原理计算方法,建立了12种Al/Al_(4)SiC_(4)界面结构模型,研究了Al/Al_(4)SiC_(4)界面结构的粘附功与电子性质。结果表明,几何优化后,C(Al)终端和Al终端界面润湿性较好。其中,Al终端心位界面的粘附功为7.32 J/m^(2),界面间距为0.227 nm,说明此结构具有强界面特征。这意味着Al/Al_(4)SiC_(4)界面更倾向于形成Al终端心位界面结构。在Al终端心位和孔位界面结构中,界面两侧键合方式主要为金属键和离子键。而在C(Al)终端心位和孔位界面结构中,界面两侧键合方式主要为共价键和离子键。

浓度对Al掺杂TiO_2电子结构影响的第一性原理计算

运用第一性原理超软赝势方法计算了不同Al掺杂浓度对TiO2能带结构、分波态密度、光吸收谱图的影响。计算结果表明:Al原子进入TiO2晶格后,晶胞体积减小;随着掺杂浓度的增大,禁带宽度减小,吸收带边红移越来越明显;不同掺杂浓度下,虽然Al的3s和3p轨道对导带和价带贡献较小,但对TiO2可见光吸收能力大有改善;在波长为100~280nm处,Al掺杂TiO2的紫外光吸收能力有所降低,波长为450~1000nm时,TiO2的可见光吸收能力明显增强。对比四种不同掺杂浓度下TiO2的光催化活性,发现浓度为9%左右时催化效果更好一些。

Al,Si,P掺杂对Ge在石墨烯上吸附的影响

利用基于密度泛函理论的第一性原理计算方法研究了Al、Si和P掺杂对Ge在石墨烯上吸附的影响.Ge原子在完整石墨烯上吸附的最稳定位置为桥位,Ge的吸附改变了石墨烯中C原子的电子自旋性质;Al、Si和P掺杂石墨烯使衬底C原子发生了移动,且Si,P原子掺杂比Al掺杂石墨烯容易;杂质类型对Ge在石墨烯上的吸附位置有较大的影响,Al、Si、P掺杂增强了Ge在石墨烯上的吸附,其中Al掺杂对Ge在石墨烯上吸附的影响最大,P掺杂次之,Si掺杂最小;Ge吸附Al掺杂体系和Si掺杂体系不具有磁性,Ge吸附P掺杂体系具有磁性.

Al掺杂锐钛矿型二氧化钛的第一性原理研究

采用基于密度泛函理论(DFT)框架下的平面波超软赝势(PWPP)方法,模拟计算了Al掺杂前后锐钛矿相二氧化钛的几何结构、能带结构、态密度分布、光吸收系数等,并与实验结果进行比较。结果表明:高浓度的Al原子掺杂使其禁带宽度变小,光吸收强度显著增强,其电子迁移率、电导率均有所改变。这对半导体内电子和空穴的捕获以及抑制电子/空穴的复合起到了很好的作用。

第一性原理计算Al掺杂的正交相Ca_2Si的电子结构及光学性质

采用基于第一性原理方法对Ca_2Si和Al掺杂Ca_2Si的能带结构、态密度和光学性质进行计算.结果表明Al掺杂引起了晶格结构畸变,晶胞体积增大;Al掺杂Ca_2Si使得费米能级插入价带中,Ca_2Si导电类型变为P型半导体,禁带宽度由未掺杂时的0.26减小到0.144eV,价带主要由Si的3p,Al的3p以及Ca的4s和3d共同贡献,导带主要由Si的3p态贡献;光学性质的结果显示,由于Al掺入,ε1(0)值增大,ε2(ω)向低能端移动,吸收系数、复折射率增大,反射率减小.

β-Ga_2O_3掺Al的电子结构与能带特性研究

采用第一性原理的平面波超软赝势方法,对β-Ga2O3掺Al的AlxGa2-xO3(x=0,0.5,1,1.5,2)合金进行结构优化、电子态密度和能带特性的研究。结果显示,AlxGa2-xO3为间接宽能隙材料,能隙是由导带底Ga 4s态和价带顶O 2p态共同决定,其弯曲系数分别为0.452eV(直接)和0.373eV(间接)。当增大Al的掺杂量,AlxGa2-xO3的体积变小,总能量升高,能隙逐渐增大,这与实验结果相一致。

Ti和Al共掺杂ZnS的电子结构和光学性质

基于密度泛函理论的第一性原理研究Ti和Al单掺杂和(Ti,Al)共掺杂ZnS的能带结构、电子态密度分布、介电函数、光学吸收系数,分析了掺杂后电子结构与光学性质的变化.计算结果表明:掺杂后禁带中引入了新的杂质能级,费米能级进入导带.掺杂改变了ZnS晶体的导电特性,使它表现出金属特性,导电性能增强;与纯净ZnS相比,Ti单掺杂和(Ti,Al)共掺杂ZnS的吸收边均出现明显的红移,且在1.79eV左右出现了一个新峰;而Al单掺杂ZnS的吸收边则发生明显的蓝移,且不产生新的吸收峰.