Chirality effect of mechanical and electronic properties of monolayer MoS2 with vacancies

We present first principles theory calculations about the chirality and vacancy effects of the mechanical and electronic properties of monolayer MoS₂. In the uni-axial tensile tests, chirality effect of the mechanical properties is negligible at zero strain and becomes significant with the increasing strain, regardless of vacancies. The existence of vacancies decreases the Young's modulus and ultimate strength of the MoS₂ structure. During the uni-axial tensile tests, the band gap decreases with the increasing strain, regardless of chirality and vacancies. The band gap is reduced with the intermediate state brought by the existence of vacancies. No chirality effect can be observed on the band gap variations of perfect MoS₂. Chirality effect appears to the band gap variation of defected MoS₂ due to the local lattice relaxation near the vacancies.     

M- (Sm, Pr, Ga) 掺杂TiO2带隙及电子结构的第一原理研究

采用密度泛函理论对M-（Sm、Pr、Ga）掺杂锐钛矿型TiO2能带和电子性质进行了系统的理论研究. 计算结果表明,通过Sm和Pr的掺杂可以降低TiO2的带隙进而使其产生吸收边红移,通过Ga的掺杂能使带隙稍增加. 这主要是由于Sm和Pr的掺杂使Sm和Pr上的4f层电子与原子相邻O原子上的2p层电子相互作用,形成的杂质能级影响了Ti-O的能带结构,从而降低带隙,提高TiO2的可见光吸收性能.     

A comparative first-principles study on electronic structures and mechanical properties of ternary intermetallic compounds Al8Cr4Y and Al8Cu4Y: Pressure and tension effects

An investigation into the bulk properties, elastic properties and Debye temperature under pressure, and deformation mode under tension of Al₈Cu₄Y and Al₈Cr₄Y compounds was investigated by using first principles calculations based on density functional theory. The calculated lattice constants for the ternary compounds (Al₈Cu₄Y and Al₈Cr₄Y) are in good agreement with the experimental data. It can be seen from interatomic distances that the bonding between Al1 atom and Cr, Y, and Al2 atoms in Al₈Cr₄Y are stronger than Al₈Cu₄Y. The results of cohesive energy show that Al₈Cr₄Y should be easier to be formed and much stronger chemical bonds than Al₈Cu₄Y. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν can be obtained by using the Voigt–Reuss–Hill averaging scheme. From the results of elastic properties, Al₈Cr₄Y has the stronger mechanical behavior than Al₈Cu₄Y. Our calculations also show that pressure has a greater effect on mechanical behavior for both compounds. The ideal tensile strength are obtained by stress-strain relationships under [001](001) uniaxial tensile deformation, which are 15.4 and 23.4 GPa for Al₈Cu₄Y and Al₈Cr₄Y, respectively. The total and partial density of states and electron charge density under uniaxial tensile deformations for Al₈Cu₄Y and Al₈Cr₄Y compounds are also calculated and discussed in this work.     

BCC结构TiCrTaV合金的电子结构及力学性能的第一性原理计算

利用基于密度泛函理论的第一性原理方法计算TiCrTaV多组元合金中两种BCC结构的结构稳定性、力学性能、德拜温度、电子结构和布居分析. 生成焓和内聚能结果表明BCC1的结构稳定性更好,更容易形成. 弹性常数和模量表明BCC1的强度和韧性更强,BCC2的抗剪切能力和刚度更好,两种结构均具有弹性各向异性. 德拜温度和Grüneisen参数结果表明BCC2的键合强度和热稳定性更好. 电子结构和布居分析表明两种结构均包含共价键和金属键. Ta原子形成的共价键强度更大,金属键仅存在于Ti、Cr和V原子之间. 元素成键后Ti和V原子失去电子,Cr和Ta原子得到电子.     

电场作用下P掺杂硅烯选择性吸附CH_4的第一性原理计算

在煤层气中选择性吸附和捕捉甲烷分子,对提高煤矿安全具有十分重要的意义.本文采用第一性原理计算的方法,研究了外加电场作用下P掺杂硅烯对甲烷分子的选择性吸附性能.结果表明:正电场作用下,P掺杂硅烯与甲烷分子之间产生较强的化学吸附,能够快速捕获甲烷分子.当关闭外加电场时,P掺杂硅烯与甲烷分子之间则为微弱的物理吸附,甲烷分子很容易实现脱附.同时还发现,外加电场作用下,P掺杂硅烯与氮气、氧气及水之间的吸附均属于物理吸附,表明P掺杂硅烯可以在这些混合气体中实现甲烷气体的选择性吸附. P掺杂硅烯有望成为选择性好的甲烷传感、捕获新材料.     

高压下YB_6的电子结构与光学性质的第一性原理研究

本文从第一性原理出发,基于密度泛函理论体系下的广义梯度近似(GGA)方法,对不同压力下YB_6的电子结构及光学性质方面进行了研究.结果表明:在一定的压力范围内随着压力的增大,费米面以上的能带往高能量处移动,费米面以下的能带往低能量处移动.能量损失谱的第一个峰随着压力的增大往高能量处移动,并且峰强增大.这表明可以通过压力来调节YB_6在可见光区的吸收谷的位置及强度,在高压下YB_6将展现更好的隔热性能.     

高压下YB6的电子结构与光学性质的第一性原理研究

本文从第一性原理出发,基于密度泛函理论体系下的广义梯度近似（GGA）方法,对不同压力下YB6的电子结构及光学性质方面进行了研究。结果表明：在一定的压力范围内随着压力的增大,费米面以上的能带往高能量处移动,费米面以下的能带往低能量处移动。能量损失谱的第一个峰随着压力的增大往高能量处移动,并且峰强增大。这表明可以通过压力来调节YB6在可见光区的吸收谷的位置及强度,在高压下YB6将展现更好的隔热性能。     

掺杂BaHfO3电子结构与力学性能的第一性原理研究

在广义梯度近似（GGA）下,采用基于密度泛函理论的第一性原理方法研究了掺杂对BaHfO3的电子结构与力学性能的影响．电子结构计算表明：优化的BaHfO3晶格常数与实验值吻合较好,BaHfO3为一种间接带隙的绝缘体材料．掺杂Sr和Ti后该材料仍为间接带隙材料,Ba0.5Sr0.5HfO3的带隙增大,绝缘体特征增强,而BaHf0.5Ti0.5O3的带隙显著减小,呈现出半导体材料的特征．由态密度分析可知,掺杂后带隙的变化主要是由于导带底的移动造成的．力学性能分析表明：与BaHfO3相比,Ba0.5Sr0.5HfO3的剪切模量和杨氏模量均明显减小,材料硬度减弱;BaHf0.5Ti0.5O3的剪切模量及杨氏模量均明显增大,材料硬度增强．电子密度分布分析揭示了掺杂改变体系价电子浓度的分布情况,使BaHfO3的价健特性发生了变化,这是材料硬度改变的内在原因．可见,掺杂能够有效地调控体系的硬度,该研究结果为掺杂BaHfO3力电材料的设计与应用提供了理论依据．     

高压下BaHfO3电子结构与光学性质的第一性原理研究

从第一性原理出发,在局域密度近似下,采用基于密度泛函理论的平面波超软赝势计算方法系统地研究了高压对BaHfO3电子结构与光学性质的影响．能带结构分析表明：无压强和施加正压强作用时,BaHfO3为直接带隙绝缘体,而施加负压强时,BaHfO3则转变为间接带隙半导体;BaHfO3的带隙随压强增加而减小,且具有明显的非线性关系．对光学性质的分析发现：施加正压强后,光学吸收带边产生蓝移;负压强作用时介电函数虚部尖峰减少,光学吸收带边产生红移;施加压强后BaHfO3的静态介电常数和静态折射率均增大．上述研究表明施加高压有效调制了BaHfO3的电子结构和光学性质,计算结果为BaHfO3光电材料的设计与应用提供了理论依据．     

高压下BaHfO3电子结构与光学性质的第一性原理研究

从第一性原理出发,在局域密度近似下,采用基于密度泛函理论的平面波超软赝势计算方法系统地研究了高压对BaHfO₃电子结构与光学性质的影响.能带结构分析表明;无压强和施加正压强作用时,BaHfO₃为直接带隙绝缘体,而施加负压强时,BaHfO₃则转变为间接带隙半导体;BaHfO₃的带隙随压强增加而减小,且具有明显的非线性关系.对光学性质的分析发现:施加正压强后,光学吸收带边产生蓝移;负压强作用时介电函数虚部尖峰减少,光学吸收带边产生红移;施加压强后BaHfO₃的静态介电常数和静态折射率均增大.上述研究表明施加高压有效调制了BaHfO₃的电子结构和光学性质,计算结果为BaHfO₃光电材料的设计与应用提供了理论依据.     

Effect of strain on electronic and magnetic properties of n-type Cr-doped WSe2 monolayer

Using first-principles calculations based on the density functional theory, we study the effect of strain on the electronic and magnetic properties of Cr-doped WSe₂ monolayer. The results show that no magnetic moment is induced in the Cr-doped WSe₂ monolayer without strain. For the Cr substitutions, the impurity states are close to the conduction bands, which indicate n-type doping occurs in this case. Then we applied strain (from −10% to 10%) to the doped system, and find that a little magnetic moment is induced with tensile strain from 6% to 9% and negligible. We find that the influence of strain on the magnetic properties is inappreciable in Cr-doped WSe₂. Moreover, the tensile strain appears to be more effective in reducing the band gap of Cr-doped WSe₂ monolayer than the compressive strain.     

Investigation on the structural,electronic, elastic and mechanical properties of Ti2Al(C1-xOx) solid solutions: First-principles calculations

In the present work, the structural, electronic, elastic and mechanical properties of Ti₂AlC and Ti₂Al(C_1-xO_x) solid solutions were investigated using first-principles calculations for varied O content incorporation (x = 0, 0.125, 0.25, 0.375, 0.5). According to the calculation results, all Ti₂Al(C_1-xO_x) solid solutions with various x values are stable, and the bonding strength of the Ti–Al bond increases with the doping of O element. In addition, the shear modulus G and C₄₄ elastic constant of Ti₂Al(C_1-xO_x) solid solutions are both lower than the bulk modulus B, indicating that the phase has good damage tolerance. Not only that, compared with Ti₂AlC, the plasticity and toughness of Ti₂Al(C_1-xO_x) solid solutions are improved with the increase of O atom doping and doping ratio. Simultaneously, the doping of O atom is also beneficial to reduce the generalized stacking fault energy of Ti₂AlC, making the Ti₂Al(C_1-xO_x) solid solutions more prone to shear deformation, thereby further enhancing plasticity.     

Effects of the edge shape and the width on the structural and electronic properties of silicene nanoribbons

Under the generalized gradient approximation (GGA), the structural and electronic properties are studied for H-terminated silicene nanoribbons (SiNRs) with either zigzag edge (ZSiNRs) or armchair edge (ASiNRs) by using the first-principles projector-augmented wave potential within the density function theory (DFT) framework. The results show that the length of the Si-H bond is always 1.50 Å, but the edge Si-Si bonds are shorter than the inner ones with identical orientation, implying a contraction relaxation of edge Si atoms. An edge state appears at the Fermi level E_F in broader ZSiNRs, but does not appear in all ASiNRs due to their dimer Si-Si bond at edge. With increasing width of ASiNRs, the direct band gaps exhibit not only an oscillation behavior, but also a periodic feature of Δ_3n > Δ_3n+1 > Δ_3n+2 for a certain integer n. The charge density contours analysis shows that the Si-H bond is an ionic bond due to a relative larger electronegativity of H atom. However, all kinds of the Si-Si bonds display a typical covalent bonding feature, although their strength depends on not only the bond orientation but also the bond position. That is, the larger deviation of the Si-Si bond orientation from the nanoribbon axis as well as the closer of the Si-Si bond to the nanoribbon edge, the stronger strength of the Si-Si bond. Besides the contraction of the nanoribbon is mainly in its width direction especially near edge, the addition contribution from the terminated H atoms may be the other reason.     

高压下c-BN的力学、电子结构及光学性质研究

为了研究不同压力下c-BN的力学性质、电子结构以及光学性质的变化,基于密度泛函理论构建了不同压力下c-BN的晶体模型。发现c-BN在不同压力下均力学稳定,随着压力增加,c-BN的弹性常数逐渐增大,材料的可压缩性逐渐变差;c-BN在零压下的禁带宽度为4.367 eV,表明c-BN是间接宽带隙半导体,随着压力增加,c-BN的禁带宽度逐渐增大,态密度谱图变化不明显;对Milliken 布居分布在不同压力下进行分析,表明随着压力增加,B、N原子杂化后形成的B-N共价性增强。对c-BN的复介电函数、折射率、反射率等进行分析,发现随着压力增大,它们都产生一定蓝移,且在整个可见光谱范围以及红外与紫外（约从204nm开始）光谱的很大范围内都透明。研究结果对高压下c-BN的应用有一定参考价值。     

Nd、N掺杂ZnO的电子结构和光学性质的第一性原理研究

基于密度泛函理论的第一性原理,使用GGA+U方法计算出N、Nd分别单掺ZnO及N、Nd共掺ZnO晶体的形成能,能带结构,态密度及光学性质.经过对比发现:N、Nd各掺杂ZnO中,共掺体系比单掺体系更容易形成,其中低浓度掺杂难度更低;共掺体系随着掺杂浓度的升高,其畸变的强度就越强,禁带宽度变窄,电子跃迁到导带上所需的能量更小,光吸收系数较大,并且都产生了红移,光谱响应范围扩展到了整个可见光区域;共掺体系在低能区域的介电谱峰值较高,说明其极化能力较强,光生电场强度较大,会使光激发载流子在晶体内的迁移变快,对电荷的束缚能力增强.因此N、Nd共掺可以有效提升ZnO的光催化性和极化能力.     

基于密度泛函理论下O和Na掺杂单层h-BN的电子结构性质和光学效应的分析

基于密度泛函理论的第一性原理方法研究了O、Na单掺杂及O和Na共掺杂单层h-BN的形成能、电子结构和光学性质.结果表明:单掺杂体系中,O掺杂N位置、Na掺杂B位置时,掺杂形成能最低;共掺杂体系中,O和Na邻位掺杂,掺杂形成能最低.与单层h-BN相比,引入杂质原子后的体系禁带宽度均减小,其中O掺杂为n型掺杂,Na掺杂为p型掺杂,而O和Na共掺h-BN体系为直接带隙材料,有利于提高载流子的迁移率.在光学性质方面,Na掺杂h-BN体系与O和Na共掺h-BN的静介电常数均增大,在低能区介电虚部和光吸收峰均发生红移,其中Na掺杂体系红移最为显著,极化能力最强.因此Na单掺和O和Na共掺有望增强单层h-BN的光催化能力,可扩展其在催化材料、光电器件等领域的应用.     

立方KCaF3电子、弹性和光学性质的第一性原理研究

基于密度泛函理论和赝势平面波近似法计算研究了立方钙钛矿KCaF3的弹性、电子和光学性质。基态时,KCaF3平衡晶格常数、体积弹性模量和其他计实验和算值一致。根据Hooke定律和Christoffel方程,研究了KCaF3弹性常数Cij、体积弹性模量B、各向同性波速和弹性各向性异性因子随压力的变化关系。从电子能带理论出发,计算得到了KCaF3电子能带、态密度和Milliken电荷布居数,并对其电子性质进行了详细分析。结果显示：立方钙钛矿KCaF3为直接带隙绝缘体材料,其禁带宽度为6.22eV;电荷主要从Ca和K原子向F原子转移;立方钙钛矿KCaF3属于纯粹的共价型化合物。同时,本文还计算研究了KCaF3的光学介电函数、吸收系数、复折射率、能量损失谱和反射系数等光学性质。     

立方KCaF_3电子、弹性和光学性质的第一性原理研究

基于密度泛函理论和赝势平面波近似法计算研究了立方钙钛矿KCaF_3的弹性、电子和光学性质.基态时,KCaF_3平衡晶格常数、体积弹性模量和实验及其他计算值一致.根据Hooke定律和Christoffel方程,研究了KCaF_3弹性常数Cij、体积弹性模量B、各向同性波速和弹性各向性异性因子随压力的变化关系.从电子能带理论出发,计算得到了KCaF_3电子能带、态密度和Milliken电荷布居数,并对其电子性质进行了详细分析.结果显示:立方钙钛矿KCaF_3为直接带隙绝缘体材料,其禁带宽度为6.22 e V;电荷主要从Ca和K原子向F原子转移;立方钙钛矿KCaF_3属于纯粹的共价型化合物.同时,本文还计算研究了KCaF_3的光学介电函数、吸收系数、复折射率、能量损失谱和反射系数等光学性质.     

Void effect on mechanical properties of copper nanosheets under biaxial tension by molecular dynamics method

The relationship between void size/location and mechanical behavior under biaxial loading of copper nanosheets containing voids are investigated by molecular dynamics method. The void location and the void radius on the model are discussed in the paper. The main reason of break is discovered by the congruent relationship between the shear stress and its dislocations. Dislocations are nucleated at the corner of system and approached to the center of void with increased deformation. Here, a higher stress is required to fail the voided sheets when smaller voids are utilized. The void radius influences the time of destruction. The larger the void radius is, the lower the shear stress and the earlier the model breaks. The void location impacts the dislocation distribution.