物理化学学报2012，Vol.28Issue(2)：324-330,7.DOI:10.3866/PKU.WHXB201112061
Cu掺杂MgF2晶体的电子结构及光学特性
Electronic Structures and Optical Properties of Cu:MgF2 Crystal
摘要
Abstract
Based on the density functional pseudopotential method, the geometries, electronic structures, and optical properties of MgF2 with different atomic fractions of Cu doping (2.08%, 4.16%, and 6.24%) are compared in detail. Cu substitution of the Mg sites induces an effective reduction of the band gap of MgF2; and the band gap is continuously reduced with increasing Cu doping level. Also, the calculations show that the refractive index and absorption increase with increasing Cu doping. More importantly, an absorption around 4 eV is found. The mechanisms of this transition in the doped and undoped materials are discussed. The Cu doped MgF2 system could be a potential candidate for photoelectrochemical applications.关键词
密度泛函理论/电子结构/光学特性/Cu/掺杂/MgF2Key words
Density functional theory/Electronic structure/Optical property/Cu/Dope/MgF2分类
化学化工引用本文复制引用
张治宇,韩培德,张彩丽,张雪,孙向雷,李玉平..Cu掺杂MgF2晶体的电子结构及光学特性[J].物理化学学报,2012,28(2):324-330,7.基金项目
国家自然科学基金(50874079,510021 02)和太原市科技项目(100115105)资助 （50874079,510021 02）
