基于第一性原理研究缺陷对单层WSe_(2)结构的光电性质的影响

First principles study on the influence of defects on the photoelectric properties of single-layer WSe_(2)structure

二硒化钨(WSe_(2))具有许多优异的性能,在自旋电子和光电子学的应用中具有极好的潜力,研究缺陷WSe_(2)的电子结构有助于理解载流子掺杂、散射等效应,对其在电子和光电器件中的应用有重要意义。基于密度泛函理论,研究了五种缺陷对WSe_(2)的电子结构和光学性质的影响。对于实验结果进行分析,缺陷对于单层WSe_(2)调控能力较强,其中钨(W)原子与硒(Se)原子位置互换的替位缺陷模型增强了材料的导电性。引入缺陷后材料的光学性质发生较大变化,缺陷结构与本征WSe_(2)结构相比,其长波吸收能力得到了提升,为WSe_(2)在光探测领域的运用提供了理论基础。

Tungsten tungsten(WSe_(2))has many excellent performance,and has excellent potential in the application of spin electronics and optoelectronics.Studying the electronic structure of defect WSe_(2)helps to understand the effects of loading and scattering.It is of great significance in the application of electron and optoelectric computers.Based on the theory of density general letters,this article has studied the effects of five points of defects on the electronic structure and optical nature of WSe_(2).Studies have found that after analysis defects with differences,the control capabilities of the single-layer WSe_(2)are strong,and some defect models enhance the conductivity of the material.The optical properties of the material after the introduction of defects have changed significantly.Compared with the structure of this sign,the absorption edges have red shifts,which has a stronger long wave absorption ability.These theoretical results show that the introduction of defects can indeed regulate the electronic structure and optical properties of WSe_(2),which provides theoretical support in the transport electronics and photonology of two-dimensional carrier.