%0 Journal Article
%T 不同压强下BiI3的电子结构和光学性质<br>Pressure Effect on Electronic and Optical Properties of BiI3: First-principles Calculations
%A 申陈海
%A 王广涛
%J 原子与分子物理学报
%D 2019
%X 基于密度泛函理论研究了压强对BiI3的结构、电子和光学性质的影响，研究过程中考虑了自选轨道耦合（SOC）效应。计算的能带结果表明：在0GPa条件下，BiI3具有1.867电子伏特的间接带隙，随压强的提升带隙值降低；施加压强也能增强BiI3的光吸收系数和光电导率。0GPa条件下，BiI3的吸收系数为4×105 cm-1，光电导率为3×103 Ω-1？cm-1，因此 BiI3可作为光伏应用的备选材料。<br>Based on the density functional theory (DFT), the pressure effect on the structural, electronic and optical properties of BiI3 are investigated by using the full potential linearized augmented plane wave (FP-LAPW), considering the spin-orbit coupling (SOC) effects. The calculated band structures show an indirect band gap of 1.867 eV for BiI3 at 0 GPa, and the gap value decreases as pressure increases. Moreover, the applied pressure can enhance the optical absorption coefficients and photoconductivity of BiI3. Thanks to its high absorption coefficient with an value of about 4×105 cm-1 and photoconductivity with a value of 3×103 Ω-1？cm-1 in the visible light at 0 GPa, the optical response indicates that BiI3 is an alternative materials as a photovoltaic application.
%K 第一性原理计算 结构性质 电子结构 光学性质 高压&lt
%K br&gt
%K First-principles calculation Structural property Electronic structure Optical property High pressure
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=18005&flag=1