河南科技大学学报（自然科学版）2024，Vol.45Issue(2)：15-20,6.DOI:10.15926/j.cnki.issn1672-6871.2024.02.003
钾掺杂对纤锌矿型氧化锌电子结构和光学性质的影响
Effect of K Doping on Electronic Structure and Optical Properties of Wurtzite ZnO
摘要
Abstract
Due to the wide band gap of pure wurtzite ZnO,most of the visible light was not be absorbed,four kinds of K-doped ZnO supercell models were constructed by using the first principles based on density functional theory,and four models are geometrically optimized,and then the energy band structure,density of states and light absorption performance of KXZn1-XO are calculated.The results show that the band gap of pure zinc oxide calculated by general gradient approximation(GGA)+U method is 3.373 eV,which is consistent with the experimental value.With the increase of K doping concentration X,the band gap of ZnO firstly increases,then decreases and finally increases.The absorption edge band of KXZn1-XO shifts blue firstly and then red.关键词
钾掺杂/纤锌矿型氧化锌/第一性原理/电子结构/光学性质Key words
K doping/wurtzite ZnO/first principles/electronic structure/optical properties分类
通用工业技术引用本文复制引用
马战红,于仁红,任凤章..钾掺杂对纤锌矿型氧化锌电子结构和光学性质的影响[J].河南科技大学学报（自然科学版）,2024,45(2):15-20,6.基金项目
国家自然科学基金项目(51972099) （51972099）
