陕西科技大学学报（自然科学版）Issue(2)：56-59,4.
N掺杂BiPO4的第一性原理研究
First-principles research of nitrogen-doped BiPO4
摘要
Abstract
In this article ,the band structure and electronic states density of nitrogen‐doped Bi‐PO4 were calculated by the CASTEP module of Materials Studio software according to the density functional theory .The study showed that N doping leads to the appearance of impuri‐ty level ,smaller band gap and the mobility of electrons change when comparing with pure Bi‐PO4 .It actively affected the capture of internal electron and the inhibition of electronic/hole combination .关键词
N掺杂/BiPO4/第一性原理/能带结构/电子态密度Key words
nitrogen-doped/BiPO4/first-principles/band structure/electronic density of states分类
化学化工引用本文复制引用
李军奇,袁欢,孙龙,崔明明,刘振兴..N掺杂BiPO4的第一性原理研究[J].陕西科技大学学报（自然科学版）,2015,(2):56-59,4.基金项目
国家自然科学基金项目（51203136）；陕西科技大学学术骨干培育计划项目（XSGP201202）；陕西科技大学自然科学基金项目 （）
