文献类型：期刊文献

英文题名：The effect of biaxial tensile strain on structure and photoelectric properties of Fe-doped GaN monolayer

作者：Song, Juan Ding, Zhao Liu, Xue-Fei Huang, Ze-Chen Li, Jia-Wei Wei, Jie-Min Luo, Zi-Jiang Wang, Ji-Hong Guo, Xiang

第一作者：Song, Juan

通信作者：Guo, X[1]

机构：[1]Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Peoples R China;[2]Minist Educ, Power Semicond Device Reliabil Engn Ctr, Guiyang 550025, Peoples R China;[3]Key Lab MicroNano Elect & Software Technol Guizho, Guiyang 550025, Peoples R China;[4]Guizhou Normal Univ, Coll Phys & Elect Sci, Guiyang 550025, Peoples R China;[5]Guizhou Inst Technol, Guiyang 550002, Peoples R China

第一机构：Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Peoples R China

通信机构：corresponding author), Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Peoples R China.

年份：2021

卷号：197

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：;EI(收录号：20212510529215);Scopus(收录号：2-s2.0-85108064395);WOS:【SCI-EXPANDED(收录号:WOS:000681076200002)】；

基金：Project supported by The Science and Technology Foundation of Guizhou Province [2017] 1055; project also supported by the National Natural Science Foundation of China (Grant Nos. 11664005, 61564002) .

语种：英文

外文关键词：Density functional theory; Biaxial tensile strain; Electronic structure; Optical properties

摘要：Under a biaxial tensile strain of 0% to 5%, the formation energy, band structure, dielectric function, absorption coefficient, reflectivity coefficient and loss function of Fe-doped two-dimensional (2D) GaN are systematically calculated based on the density functional theory, and the mechanism of bandgap variation is analyzed in detail. It is found that the bond lengths of Fe-N and Ga-N increase linearly and the bandgap changes quadratically with the increase of biaxial tensile strain. The results demonstrate that the 2D GaN: Fe is a direct bandgap semiconductor and its bandgap type would not be affected by biaxial tensile strain. The static dielectric constant of unstrained 2D GaN: Fe is 28.6, with the increase of biaxial tensile strain, the dielectric constant of 2D GaN: Fe increases, resulting in the charge storage capacity of 2D GaN: Fe enhancing and the parasitic capacitance increasing, the peak values of the absorption coefficient, refractive index and loss function increase with increasing strain, these results indicate that the biaxial tensile strain can seriously affect the optical properties of 2D GaN: Fe.