半Heusler型拓扑绝缘体LaPtBi能带调控的研究

采用基于密度泛函理论的全势能线性缀加平面波的方法, 研究了化学替代和施加等体积单轴(拉、压)应力两种方式对半Heusler型拓扑绝缘体LaPtBi能带的影响. 计算结果表明, 通过在LaPtBi合金中用Sc元素替换La, 或者用Pd替换Pt, 都可以使得原本受立方对称性保护的Γ₈能带在费米能级附近打开一带隙; 而对于施加等体积单轴应力来扭曲立方晶格的方式, 在使得Γ₈ 能带打开的同时, 还可以实现对费米能级位置有规律地调控, 使 LaPtBi合金最终成为真正意义上的体材料是绝缘性而表面是金属性的拓扑绝缘体.     

Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N

We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.     

Photoemission oscillation in epitaxially grown van der Waals β-In2Se3/WS2 heterobilayer bubbles

Thin films of millimeter-scale continuous monolayer WS₂ have been grown on SiO₂/Si substrate, followed by the deposition of β-In₂Se₃ crystals on monolayer WS₂ to prepare In₂Se₃/WS₂ van de Waals heterostructures by a two-step chemical vapor deposition (CVD) method. After the growth of In₂Se₃ at elevated temperatures, high densities of In₂Se₃/WS₂ heterostructure bubbles with monolayer to multilayer β-In₂Se₃ crystals atop are observed. Fluorescence of the resultant β-In₂Se₃/WS₂ heterostructure is greatly enhanced in intensity upon the formation of bubbles, which are evidenced by the Newton's rings in optical image owing to constructive and destructive interference. In photoluminescence (PL) mapping images of monolayer β-In₂Se₃/monolayer WS₂ heterobilayer bubble, significant oscillatory behavior of emission intensity is demonstrated due to constructive and destructive interference. However, oscillatory behaviors of peak position are also observed and come from a local heating effect induced by an excitation laser beam. The oscillatory mechanism of PL is further verified by changing the exterior pressure of bubbles placed in a home-made vacuum chamber. In addition, redshifted in peak position and broadening in peak width are observed due to strain effect during decreasing the exterior pressure of bubbles.     

Hardness of Wurtzite-Structured Semiconductors

rickets hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pe for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20 GPa, our calculated rickets hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations.