密度泛函理论研究硫族元素取代对单层Ag_(2)S结构和电子性质的影响  

Density functional theory study on the effects of chalcogen substitution on structural and electronic properties of single-layer Ag_(2)S

作　　者：曾薇 洪丹 刘正堂[3] ZENG Wei;HONG Dan;LIU Zheng-Tang(School of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China;Bond and Band Engineering Group,Southwest Jiaotong University,Chengdu 610031,China;State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]成都中医药大学药学院,成都611137 [2]西南交通大学键带工程组,成都610031 [3]西北工业大学凝固技术国家重点实验室,西安710072

出　　处：《原子与分子物理学报》2023年第4期135-141,共7页Journal of Atomic and Molecular Physics

摘　　要：本文利用第一性原理计算讨论了硫族元素掺杂单层Ag_(2)S的缺陷形成能和电子性质.缺陷形成能反映了在富Ag条件下的掺杂更容易.计算得到的带隙、Mulliken布居和态密度展示出了其相应结构的电子性质.与纯单层的Ag_(2)S相比,Se/Te掺杂Ag_(2)S后的带隙显示出其电导率变化不大.基于Mulliken原子和键布居,研究了硫族元素掺杂后Ag_(2)S中的共价性.此外,通过讨论态密度,分析了能级的移动和电子的贡献.We use the first-principles calculations to discuss the defect formation energy and electronic properties of chalcogen-doped single-layer Ag_(2)S.The defect formation energies reflect that the energetic favorability of doping under Ag-rich condition is recommended.The electronic properties are embodied by the corresponding characters of the band gap,Mulliken populations and density of states.Compared to pure single-layer Ag_(2)S,the band gaps of Ag_(2)S with Se/Te doping reflect that the electrical conductivity is about the same.The Mulliken atomic and bond populations are discussed to investigate the covalency of Ag_(2)S after chalcogen doping.In addition,the shifts of energy levels and the electrons contributions are analyzed by discussing the density of states.

关 键 词：第一性原理计算 形成能 电子性质 

分 类 号：O64[理学—物理化学]