文献类型：期刊文献

英文题名：Tunning the electronic structure and optical properties of ZnO doped with different concentrations of Mg atom: The first principles study

作者：Huang, Juan[1,2];Han, Xueyun[3,4];Peng, Yufeng[3,4]

第一作者：黄娟;Huang, Juan

通讯作者：Peng, YF[1];Peng, YF[2]

机构：[1]Henan Normal Univ, Sch Phys, Xinxiang 453007, Henan, Peoples R China;[2]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[3]Henan Normal Univ, Coll Elect & Elect Engn, Xinxiang 453007, Henan, Peoples R China;[4]Key Lab Optoelect Sensing Integrated Applicat Hen, Xinxiang 453007, Henan, Peoples R China

第一机构：Henan Normal Univ, Sch Phys, Xinxiang 453007, Henan, Peoples R China

通讯机构：[1]corresponding author), Henan Normal Univ, Coll Elect & Elect Engn, Xinxiang 453007, Henan, Peoples R China;[2]corresponding author), Key Lab Optoelect Sensing Integrated Applicat Hen, Xinxiang 453007, Henan, Peoples R China.

年份：2021

卷号：780

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20213210726324);Scopus(收录号：2-s2.0-85111761326);WOS:【SCI-EXPANDED(收录号:WOS:000691799500006)】；

基金：We also thank the College of Materials Science and Engineering, Chongqing University, for its assistance with the MS simulations.

语种：英文

外文关键词：Band structures; Density functional theory; Band gap; ZnO; Concentrations

摘要：The effects of Mg atom doping on the energy band structure, density of states and corresponding optical and electrical properties of zinc oxide was explored. The results show that Mg doping will cause the crystal lattice volume of zinc oxide crystals to become larger. As the concentration of Mg atoms increases, its energy band gap becomes larger and larger, and its energy band structure is well adjusted, and the size is controllable. The doping of Mg element has a good control on the electrical and optical properties of ZnO. This indicates that Mg doped ZnO has a great influence on its electronic structure and optical properties, which provides a theoretical basis for further research on the effect of doping on the properties of ZnO.