Strain and chirality effects on the mechanical and electronic properties of silicene and silicane under uniaxial tension

We present first principles theory calculations on the mechanical and electronic properties of silicene and silicane structure under uniaxial tensile strain along different directions. Chirality effect is more significant in the mechanical properties of silicene than those of silicane. Different failure mechanisms are identified. A small band gap (up to 0.8 eV) is developed from zero with silicene structure under uniaxial tension and vanishes before the structure reaches its in-plane ultimate strength. However, a pre-existing band gap (2.39 eV) exists with silicane structure and decreases to zero with the increasing tensile strain without chirality effects.     

Band gap modulation of transition-metal dichalcogenide MX2 nanosheets by in-plane strain

The electronic properties of quasi-two-dimensional honeycomb structures of MX₂ nanosheets (M=Mo, W and X=S, Se) subjected to in-plane biaxial strain have been investigated using first-principles calculations. We demonstrate that the band gap of MX₂ nanosheets can be widely tuned by applying tensile or compressive strain, and these ultrathin materials undergo a universal reversible semiconductor-metal transition at a critical strain. Compared to WX₂, MoX₂ need a smaller critical tensile strain for the band gap close, and MSe₂ need a smaller critical compressive strain than MS₂. Taking bilayer MoS₂ as an example, the variation of the band structures was studied and the semiconductor-metal transition involves a slightly different physical mechanism between tensile and compressive strain. The ability to tune the band gap of MX₂ nanosheets in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of application.     

Electronic,dielectric and mechanical properties of MoS2/SiC hybrid bilayer: A first principle study

The electronic, mechanical and dielectric properties of lateral MoS₂/SiC heterobilayer are investigated using first principles calculations. Among various stacking conformations, the energetically favorable stackings namely AA₂ and AB′₁ have been considered in the present study. The band gap of the heterobilayer shows reduction as compared to constituent monolayers which also remains stacking dependent. The electronic band-gap is further tunable by applying mechanical strain and perpendicular electric field that rendered heterostructures from semiconductor to metal at critical value of applied strain/field. The stacking of heterobilayer strongly influence its mechanical properties e.g. ultimate tensile strength of considered two favorable stacking differ by more than 50%; the ultimate tensile strain of 17% and 21% respectively has been calculated for two different stackings. The static dielectric constant also shows tunability on heterostructuring the constituent monolayers as well as applying strain and field. These tunable properties of MoS₂/SiC may be useful for the device applications at nanoscale.     

Strain effect on the electronic properties of 1T-HfS2 monolayer

We perform first-principles based on the density function theory to investigate electronic and magnetic properties of 1T-HfS₂ monolayer with biaxial tensile strain and compressive strain. The results show that HfS₂ monolayer under strains doesn’t display magnetic properties. When the strain is 0%, the HfS₂ monolayer presents an indirect band gap semiconductor with the band gap is about 1.252 eV. The band gap of HfS₂ monolayer decreases quickly with increasing compressive strain and comes to zero when the compressive strain is above −7%, the HfS₂ monolayer system turns from semiconductor to metal. While the band gap increases slowly with increasing tensile strain and comes to 1.814 eV when the tensile strain is 10%. By comparison, we find that the compressive strain is more effective in band engineering of pristine 1T-HfS₂ monolayer than the tensile strain. And we notice that the extent of band gap variation is different under tensile strain. The change of band gap with strain from 1% to 5% is faster than that of the strain 6–10%. To speak of, the conduction band minimum (CBM) is all located at M point with different strains. While the valence band maximum (VBM) turns from Γ point to K point when the strain is equal to and more than 6%.     

On the nature of trapped states in an MoS2 two-dimensional semiconductor with sulfur vacancies

ABSTRACT

Molybdenum disulfide (MoS₂) is a common two-dimensional semiconductor that has been highly studied as an emerging material for catalysis and electronics. The most common material defects in MoS₂ are sulfur vacancies. In order to reveal the nature of the trapped states induced by sulfur vacancies, we perform Density Functional Theory (DFT) combined with quantum dynamics calculations. According to our model, we find that the sulfur vacancies create trap states in the original band gap of monolayer MoS₂ that disrupt charge transmission through the monolayer. In addition, we did not find any resonance states among the shallow states in the conduction band continuum.     

Lattice distortion and corresponding changes in optical properties of CeO2 nanoparticles on Nd doping

Doping of Nd distorts the lattice structure of CeO₂, increases the lattice strain and expands the lattice. Oxygen vacancies and other ceria related defects contribute to the lattice strain. Shifting and broadening of the F_2g Raman peak of doped sample, compared to pure CeO₂, is indicative of local structure distortion on doping. Dopant induced enhancement of oxygen vacancies, in the CeO₂ lattice, is further confirmed by the generation of a new Raman peak at 543 cm^?1 that is otherwise absent in the pure one. UV–vis spectroscopy gives an understanding of the different types of f–f electronic transition of Nd in the crystalline environment of CeO₂. Effective band gap of CeO₂ reduces upto Nd concentration of 2.5%. The band gap, however, increases at 4% of Nd due to Burstein–Moss shift. Photoluminescence intensity of pure CeO₂ decreases with Nd concentration owing to the increase in the number of non radiative oxygen vacancies. These vacancies act as luminescence quencher and reduce the emission intensity. Photoluminescence excitation spectra confirm the presence of these oxygen vacancies in the CeO₂ nanocrystallites.     

Effect of biaxial strain on the band gap of wurtzite AlxGa1?xN

First-principles calculations are applied to investigate the effect of biaxial strain on the band gap of wurtzite Al _x Ga_1−x N. The band gap and band gap bowing parameter increase with compressive strain and decrease with tensile strain. The strain-induced changes in the band gap of Al _x Ga_1−x N are linear in the strain range of about −1% to 1% while the linearity is invalid out of the range. The linear coefficient B(x), characterizing the relationship between the band gap and the biaxial stress, with a quadratic form is obtained. The value of the band gap bowing parameter decreases from 1.0 eV for −2% strain to 0.91 eV for unstrained and to 0.67 eV for 2% strain.     

Decreased n-type behavior of monolayer MoS2 crystals annealed in sulfur atmosphere

Herein, we report decreased n-type behavior of mechanically exfoliated monolayer MoS₂ crystals via annealing in sulfur atmosphere. The Raman, photoluminescence, and X-ray photoelectron spectroscopy (XPS) measurements consistently suggested decreased n-type behavior of the monolayer MoS₂ crystals after an hour of thermal annealing at 200 °C in sulfur atmosphere. Such decreased n-type behavior could be attributed to the reduced concentration of sulfur vacancies after the annealing, suggested by the analysis of XPS spectra. Furthermore, after the annealing in sulfur atmosphere, the monolayer MoS₂ transistors exhibited positively shifted threshold voltages and reduced on-currents, confirming decreased n-type conduction. These results demonstrate that the reduction of the concentration of sulfur vacancies decreases n-type behavior in monolayer MoS₂, providing valuable information on understanding the effect of sulfur vacancies on the performance of monolayer MoS₂ devices.     

A study on monolayer MoS2 doping at the S site via the first principle calculations

Through the first principle calculation, electronic properties of monolayer MoS₂ doped with single, double, triple and tetra-atoms of P, Cl, O, Se at the surface S site are discussed. Among the substitutional dopant, our calculation results show that when P atoms are doped on a monolayer MoS₂, a shift in the Fermi energy into the valence band is observed, making the system p-type. Meanwhile, band gap gradually decreases as increasing the number of P atoms. On the contrary, Cl is identified as a suitable n-type dopant. It is observed that Cl for initial three dopant behaved as magnetic and afterwards returned to non-magnetic behavior. The band gap of the Cl doped system is also dwindling gradually. Finally, O and Se doped systems have little effect on electronic properties near band gap. Such doping method at the S site, and the TDOS and PDOSs of each doping system provide a detailed of understanding toward working mechanism of the doped and the intrinsic semiconductors. This doping model opens up an avenue for further clarification in the doping systems as well as other dopant using this method.     

Cr和W掺杂的单层MoS2电子结构的第一性原理研究

采用密度泛函理论框架下的第一性原理平面波赝势方法, 研究了Cr和W掺杂对单层二硫化钼(MoS₂)晶体的电子结构性质的影响. 计算结果表明: 当掺杂浓度较高时, W对MoS₂的能带结构几乎没有影响, 而Cr的掺杂则影响很大, 表现为能带由直接带隙变为间接带隙, 且禁带宽度减小. 通过进一步分析, 得出应力的产生是导致Cr掺杂的MoS₂电子结构变化的最直接的原因.     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法，对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构，态密度以及分态密度的计算和比较，发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据；而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加，决定带隙宽度的CBM的位置下降，同时VBM的位置上升，从而导致了带隙的变窄，出现了红移现象. 此外，Cd掺杂会使晶胞发生膨胀，这种张应变也是导致Cd     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法,对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构,态密度以及分态密度的计算和比较,发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据;而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加,决定带隙宽度的CBM的位置下降,同时VBM的位置上升,从而导致了带隙的变窄,出现了红移现象. 此外,Cd掺杂会使晶胞发生膨胀,这种张应变也是导致Cd 关键词： 密度泛函理论 电子结构 Cd掺杂ZnO     

Electronic structures of deformed B2C nanotubes under tensile strain

The vibrational properties and the band gaps of new B₂C nanotubes have been studied by the first principles calculations. It is found that (1) there is a typical Raman-active radial-breathing vibrational mode (RBM), which is similar to that of carbon nanotubes. The RBM frequency decreases in a linear proportion to the inverse diameter, whose variation slope depends on the types of B₂C nanotubes. (2) Under an applied tensile strain, the band gap of B₂C tubes is found to change greatly. For example, their band gaps can decrease to zero with increasing tensile strain for the (n, 0) B₂C tubes with odd n, showing clearly a metal–insulator transition, which cannot happen for the (n, 0) B₂C tubes with even n and the (0, n) B₂C tubes.     

Ab initio study of adsorption behaviors of molecular adsorbates on the surface and at the edge of MoS2

Two dimensional (2D) semiconducting materials such as MoS₂ have been actively investigated for their applications in nanodevices and gas sensors (or detectors). In this connection, we have investigated atomic and electronic structures of specific adsorbates on the surface of MoS₂ and the edge of MoS₂ armchair nanoribbons (ANRs) using density functional theory (DFT) calculations. Our calculations reveal that molecular adsorbates are well adsorbed at the edge of MoS₂ than on the surface of MoS₂. Despite the weak van der Waals (vdW) interaction between molecular adsorbates and MoS₂ surface, paramagnetic molecules such as NO and NO₂ induce the reduced band gap in MoS₂ by making the states within the bandgap. On the other hand, adsorbed CO, NO, NO₂, and O₂ at the edge of MoS₂ ANRs have much influence on the band structures of MoS₂ ANRs via dissociation into their constituent atoms, while adsorbed CO₂, NH₃, H₂, and N₂ at the edge of MoS₂ ANRs do not much change the band structure of MoS₂ ANRs due to no dissociation. Further, we identify that dissociated molecules rearrange the charge densities of MoS₂ ANRs by making the states within the bandgap.     

Electronic and optical properties of single-layer MoS<Subscript>2</Subscript>

The electronic structures of a MoS₂ monolayer are investigated with the all-electron first principle calculations based on the density functional theory (DFT) and the spin-orbital couplings (SOCs). Our results show that the monolayer MoS₂ is a direct band gap semiconductor with a band gap of 1.8 eV. The SOCs and d-electrons in Mo play a very significant role in deciding its electronic and optical properties. Moreover, electronic elementary excitations are studied theoretically within the diagrammatic self-consistent field theory. Under random phase approximation, it shows that two branches of plasmon modes can be achieved via the conduction-band transitions due to the SOCs, which are different from the plasmons in a two-dimensional electron gas and graphene owing to the quasi-linear energy dispersion in single-layer MoS₂. Moreover, the strong optical absorption up to 10⁵ cm^-1 and two optical absorption edges I and II can be observed. This study is relevant to the applications of monolayer MoS₂ as an advanced photoelectronic device.     

Giant Rashba spin splitting in Bi2Se3:Tl

First‐principles calculations are employed to demonstrate a giant Rashba spin splitting in Bi₂Se₃:Tl. Biaxial tensile and compressive strain is used to tune the splitting by modifying the potential gradient. The band gap is found to increase under compression and decreases under tension, whereas the dependence of the Rashba spin splitting on the strain is the opposite. Large values of α_R = 1.57 eV Å at the bottom of the conduction band (electrons) and α_R = 3.34 eV Å at the top of the valence band (holes) are obtained without strain. These values can be further enhanced to α_R = 1.83 eV Å and α_R = 3.64 eV Å, respectively, by 2% tensile strain. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Doping of Fullerene‐Like MoS2 Nanoparticles with Minute Amounts of Niobium

Inorganic fullerene‐like closed‐cage nanoparticles of MoS₂ and WS₂ (IF‐MoS₂; IF‐WS₂), are synthesized in substantial amounts and their properties are widely studied. Their superior tribological properties led to large scale commercial applications as solid lubricants in numerous products and technologies. Doping of these nanoparticles can be used to tune their physical properties. In the current work, niobium (Nb) doping of the nanoparticles is accomplished to an unprecedented low level (≤0.1 at%), which allows controlling the work function and the band gap. The Nb contributes a positive charge, which partially compensates the negative surface charge induced by the intrinsic defects (sulfur vacancies). The energy diagram and position of the Fermi level on the nanoparticles surface is determined by Kelvin probe microscopy and optical measurements. Some potential applications of these nanoparticles are briefly discussed.     

（110）应变对立方相Ca2Si能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(110)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对Ca2P0.25Si0.75能带结构、光学性质的影响。计算结果表明：在92%~100%压应变范围内随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙呈线性逐渐减小,但始终为直接带隙;在100%~102%张应变范围内随着应变的增加,带隙呈逐渐增大,应变达到102%直接带隙最大Eg=0.54378eV;在102%~104%应变范围内随着应变的增加,带隙逐渐减小;当应变大于104%带隙变为间接带隙且带隙随着应变增大而减小。施加应变Ca2P0.25Si0.75的介电常数、折射率均增大;施加压应变吸收系数增加,反射率减小;施加张应变吸收系数减小,反射率增加。综上所述,应变可以改变Ca2P0.25Si0.75的电子结构和光学常数,是调节Ca2P0.25Si0.75光电传输性能的有效手段。     

（110）应变对立方相Ca2Si能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(110)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对Ca2P0.25Si0.75能带结构、光学性质的影响。计算结果表明：在92%~100%压应变范围内随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙呈线性逐渐减小,但始终为直接带隙;在100%~102%张应变范围内随着应变的增加,带隙呈逐渐增大,应变达到102%直接带隙最大Eg=0.54378eV;在102%~104%应变范围内随着应变的增加,带隙逐渐减小;当应变大于104%带隙变为间接带隙且带隙随着应变增大而减小。施加应变Ca2P0.25Si0.75的介电常数、折射率均增大;施加压应变吸收系数增加,反射率减小;施加张应变吸收系数减小,反射率增加。综上所述,应变可以改变Ca2P0.25Si0.75的电子结构和光学常数,是调节Ca2P0.25Si0.75光电传输性能的有效手段。