Al轻掺杂对CaMnO3晶态材料结构与电迁移性质的影响研究  

Effects of light doping of Al on geometrical structure and electronic transport properties of CaMnO3 crystalline material

作　　者：黄灿胜 房慧 张飞鹏 张静文[4] 施加利 杨新宇[4] 张久兴 HUANG Can-sheng;FANG Hui;ZHANG Fei-peng;ZHANG Jing-wen;SHI Jia-li;YANG Xin-yu;ZHANG Jiu-xing(College of Physics and Electronic Engineering,Guangxi Normal University for Nationalities,Chongzuo 532200,China;Henan Provincial Engineering Laboratory of Building-Photovoltaics,Institute of Sciences,Henan University of Urban Construction,Pingdingshan 467036,China;School of Materials Sciences and Engineering,Shijiazhuang Tiedao University,Shijiazhuang 050043,China;Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices,College of Materials Science and Engineering,Hefei University of Technology,Hefei 230009,China)

机构地区：[1]广西民族师范学院物理与电子工程学院,广西崇左532200 [2]河南城建学院数理学院建筑光伏一体化河南省工程实验室,河南平顶山467036 [3]石家庄铁道大学材料科学与工程学院,河北石家庄050043 [4]合肥工业大学材料科学与工程学院新型功能材料与器件安徽省重点实验室,安徽合肥230009

出　　处：《分子科学学报》2018年第5期359-365,共7页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(51572066);河南省自然科学基金面上项目(162300410007);广西自然科学基金资助项目(162300410007);广西高校中青年教师基础能力提升项目(2017KY0833);广西民族师学院科研资助项目(2014RCG001).

摘　　要：通过电子平面波函数密度泛函理论的计算分析方法系统研究了Ca位Al轻掺杂钙钛矿结构CaMnO3基晶态材料的晶体结构、电子结构和载流子迁移性质.结果表明,Al轻掺杂使得CaMnO3基晶态材料的晶格参数增大,在b轴方向上增大程度最高,在c轴方向上增大程度最小.Ca位Al轻掺杂之后,CaMnO3中的O-Mn-O八面体向2个O顶点方向拉长,八面体产生扭曲变形.Al轻掺杂前后的CaMnO3基晶态材料均为间接带隙半导体,其带隙宽度分别是0.713和0.695 eV,Al掺杂属于电子型掺杂.经过Al掺杂之后CaMnO3基晶态材料的导带有效质量大大提高.Al掺杂CaMnO3基晶态材料费米能以下,p状态态密度最高,s状态态密度最低;在费米能以上,d状态态密度最高,s状态态密度最低.Al掺杂大大提高了CaMnO3基晶态材料的载流子浓度.CaMnO3中O-Mn-O八面体中底平面上的O原子电子对载流子迁移过程的贡献大于顶点处的O原子电子贡献程度.The crystal structure, electronic structure and the carrier transport properties of the Al light doped perovskite type CaMnO3 crystalline material for Ca site have been studied by the electronic plane wave density functional theory calculational method.The results show that the lattice constants can be increased by Al doping for Ca site, the b axis has been increased mostly and the c axis has been increased slightly. The O—Mn—O octahedron can be longthened along with the O（2）—Mn—O（2） direction, the very octahedron has been distored. The intrinsic CaMnO3and the Al doped CaMnO3exhibit semiconductor band structure with indirect band gaps of 0.713 and 0.695 eV, respectively. The electron type donor doping of Al within the compound can be indicated. The effective mass of conduction bands can be enhanced for the Al doped CaMnO3. The density of p state is highest and the density of s state is lowest under the Fermi level for the Al doped CaMnO3. The density of d state is highest and the density of s state is lowest above the Fermi level for the Al doped CaMnO3. The concentration of carrier can be distinctively increased by Al doping for Ca of CaMnO3.The contribution capability to electron transport process of O（1） is larger than that of the O（2） within the O—Mn—O octahedron.

关 键 词：CaMnO3 Al轻掺杂 结构 电子迁移性质 

分 类 号：O641[理学—物理化学]