摘要
利用基于密度泛函理论下的第一性原理计算本征二维GaN以及3.125%的过渡金属Fe原子掺入GaN单层的电子结构以及光电性质,并分析Ga原子被Fe原子替位后GaN单层光电性质的变化。研究表明,本征二维GaN的带隙值为2.110 eV,属于间接带隙半导体,Fe原子掺入后使GaN单层的带隙变窄,带隙值减小为0.996 eV,由间接带隙变为位于简约布里渊区中心的直接带隙;此外,本征GaN单层掺入Fe原子后使复介电常数、吸收系数以及反射率在低能的区域发生较大的改变,但是在5 eV后本征GaN单层以及掺入Fe原子的GaN单层的光学性质几乎相同。
Based on the first principles,the electronic structure and electro-optical properties of 2D GaN and 3.125%metal Fe atom doped into GaN monolayer were calculated,and the changes of electro-optical properties of GaN monolayer after Ga atom was substituted by Fe atom were analyzed.The study shows that the intrinsic 2D GaN has a band gap value of 2.110 eV,which is an indirect band gap semiconductor.The addition of Fe atoms makes the band gap of single layer of GaN narrow,and the band gap value decreases to 0.996 eV,which changes from the indirect band gap to the direct band gap located in the center of reduced Brillouin zone.In addition,the complex dielectric constant,absorption coefficient and reflectivity of the eigen GaN monolayer mixed with Fe atom changed greatly in the low energy region,but the optical properties of the eigen GaN monolayer and the Eigen monolayer mixed with Fe atom were almost the same after 5 eV.
作者
贺腾
张晋敏
肖清泉
谢泉
HE Teng;ZHANG Jinmin;XIAO Qingquan;XIE Quan(College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China)
出处
《西安邮电大学学报》
2020年第3期64-68,共5页
Journal of Xi’an University of Posts and Telecommunications
基金
国家自然科学基金项目(61264004)
贵州省科学技术项目([2018]1028)
贵州省高层次创新型人才培养项目([2015]4015)
贵州省留学回国人员科技活动择优资助项目([2018]09)
贵州大学研究生重点课程建设项目([2015]026)。
