In this paper, the electronic structure and bond properties of MoS2, MoSe2 and MoTe2 are studied. Density functional theory (DFT) calculates combined with the binding energy and bond-charge (BBC) model to obtain electronic structure, binding energy shift and bond properties. It is found that electrostatic shielding by electron exchange is the main cause of density fluctuation. A method for calculating the density of Green's function with energy level shift is established. It provides new methods and ideas for the further study of the binding energy, bond states and electronic properties of nanomaterials.
Off-center impurities in alkali halides: reorientation, electric polarization and binding to F center. V. Temperature-dependent electrostatic polarizabilities
Electrostatic Screening Modulation of Graphene's Electronic Structure and the Helical Wavefunction Dominated Topological Properties
Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) of Chongqing, College of Mechanical and Electrical Engineering, Yangtze Normal University（重庆极端键合工程与先进材料技术重点实验室，长江师范学院机电工程学院）
Thickness-dependent optical properties of layered hybrid organic-inorganic halide perovskites: A tight-binding GW-BSE study
我们提出了一个多体计算的能带结构和光谱的层状混合有机-无机卤化物钙钛矿在Ruddlesden-Popper相与通式A $^{'}_{2}$ A $_{n-1}$ M $_{n}$ X $_{3n+1}$，特别是碘化铅家庭。我们计算的平均场的带结构与自旋轨道耦合，准粒子的GW近似内的修正，和光谱使用的Bethe-Salpeter方程。该模型是参数化的第一性原理计算和经典的静电屏蔽，使大的单位细胞和相应的厚度依赖性的性能的准确，但具有成本效益的研究。随着$n$的增加，电子和光学性质从准二维行为向三维行为转变，并分析了激子里德堡系列的非氢性质.厚度依赖的1 s和2s激子能级与最近报道的实验结果吻合良好，1 s激子结合能计算为302 meV的$n=1$，97 meV的$n=5$，和37 meV的$n=\infty$（散装MAPbI 3）。
