SnO_(2)/SnSe_(2)异质结构物理性能的第一性原理研究  

First-Principles Studies on Optical and Electrical Properties of Intrinsic and Doped SnO_(2)/SnSe_(2) Heterostructures

作　　者：周慧楠 王智浩 刘起英 史国华 郁建元[3] 赵洪力[1] ZHOU Huinan;WANG Zhihao;LIU Qiying;SHI Guohua;YU Jianyuan;ZHAO Hongli(State Key Laboratory of Metastable Materials Preparation Technology and Science,College of Materials Science and Engineering,Yanshan University,Qinhuangdao 066004,Hebei,China;Weihai Materials Technology R&D Co.Ltd.,Weihai 264200,Shandong,China;Tangshan University,Tangshan 063000,Hebei,China)

机构地区：[1]亚稳材料制备技术与科学国家重点实验室,燕山大学材料科学与工程学院,河北秦皇岛066004 [2]威海中玻新材料技术研发有限公司,山东威海264200 [3]唐山学院,河北唐山063000

出　　处：《硅酸盐学报》2023年第10期2626-2633,共8页Journal of The Chinese Ceramic Society

基　　金：国家自然科学基金(52172105);泰山产业领军人才工程。

摘　　要：构建宽窄带隙同型异质结构的双层薄膜是提高透明导电薄膜光电性能的新思路。采用基于密度泛函的第一性原理,对本征和掺杂SnO_(2)/SnSe_(2)的电子结构、光学性质、载流子迁移率、电荷分布、能带排列进行计算。结果表明:本征和掺杂SnO_(2)/SnSe_(2)电子结构内部存在的电势差会使体系内部的电子向着界面处或SnSe_(2)处转移,处于界面处的电子会在界面间隙内形成二维电子气并在界面处高速移动,从而提高了载流子的迁移率,而处于SnSe_(2)处的电子由于没有杂质离子散射的影响迁移率也相应提高,4种不同掺杂类型异质结构的载流子迁移率分别为772.82、5286.04、2656.90m^(2)/(S·V)和17724.60 m^(2)/(S·V),光学透过率在80%以上。It is important to improve its electrical and optical performances of transparent conductive thin films via constructing a double-layer homogeneous heterostructure with a wide and narrow band gap.The electronic structure,optical properties,carrier mobility,charge distribution,and energy band alignment of intrinsic and doped SnO_(2)/SnSe_(2) were calculated using the first-principles based on density functionalities.The results show that a potential difference existing in the intrinsic and doped SnO_(2)/SnSe_(2) electronic structures causes the electrons in the system to transfer to the interface or SnSe_(2),and the electrons at the interface form a two-dimensional electron gas(2-DEG)in the interface gap and move at a high speed at the interface,thereby increasing the mobility of carriers,while the electrons at SnSe_(2) have a corresponding increase in mobility due to the absence of impurity ion scattering.The mobilities are 772.82,5286.04,2656.90 m^(2)/(S·V)and 17724.60 m^(2)/(S·V),respectively,and the optical transmittance is >80%.

关 键 词：透明导电薄膜 异质结构 第一性原理 载流子迁移率 

分 类 号：O77[理学—晶体学]