摘要
基于密度泛函理论研究了压强对BiI_3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0 GPa条件下,BiI_3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BiI_3的光吸收系数和光电导率.在0 GPa条件下,BiI_3的吸收系数为4×10~5cm^(-1),光电导率为3×10~3Ω^(-1)·cm^(-1),因此BiI_3可作为光伏应用的备选材料.
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) method, 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 4×10^5cm^-1 and photoconductivity with a value of 3×10^3Ω^-1·cm^-1 in the visible light at 0 GPa, the optical response indicates that BiI3 is an alternative materials as a photovoltaic application.
作者
申陈海
王广涛
SHEN Chen-Hai;WANG Guang-Tao(College of Physics and Materials Science,Henan Normal University,Xinxiang 453007,China)
出处
《原子与分子物理学报》
CAS
北大核心
2019年第2期283-289,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11274095,10947001)
河南省高等学校重点科研项目基础研究计划(17B140002)
关键词
第一性原理计算
结构性质
电子结构
光学性质
高压
First-principles calculation
Structural property
Electronic structure
Optical property
High pressure
