Tunable UV Absorption and Mobility of Yttrium-Doped ZnO using First-Principles Calculations  

作　　者：BAI Li-Na SUN Hai-Ming LIAN Jian-She JIANG Qing 白丽娜;孙海明;连建设;蒋青(The Key Lab of Automobile Materials(Ministry of Education),College of Materials Science and Engineering,Jilin University,Changchun 130025;The Key Laboratory of Photonic and Electric Bandgap Materials(Ministry of Education),School of Physics and Electronic Engineering,Harbin Normal University,Harbin 150025)

机构地区：[1]The Key Lab of Automobile Materials(Ministry of Education),College of Materials Science and Engineering,Jilin University,Changchun 130025 [2]The Key Laboratory of Photonic and Electric Bandgap Materials(Ministry of Education),School of Physics and Electronic Engineering,Harbin Normal University,Harbin 150025

出　　处：《Chinese Physics Letters》2012年第11期169-172,共4页中国物理快报（英文版）

基　　金：Supported by the National Basic Research Program of China(No 2010CB631001);the National Natural Science Foundation of China(No 50871046);the Programs of Science and Technology Department of Heilongjiang Province(No QC2011C026);the Program for Changjiang Scholars and Innovative Research Team in University.

摘　　要：The electronic structures and optical properties of Y-doped ZnO are calculated using first-principles calculations.It is found that the replacement of Zn by the rare-earth element Y presents a shallow donor,and the Fermi level moves into the conduction band(CB).The high dispersion and s-type character of CB is expected to result in an increase in conductivity.Moreover,the absorption spectrum of the Y-doped ZnO system exhibits a slight blue shift with an increase of Y concentration,and a higher transparency in visible light is expected.Therefore,the Y-doping in ZnO would enhance the mobility and hence increase the electrical conductivity without sacrificing the optical transparency,which is essential for the improvement of ZnO's behavior and its performance in extension applications.

关 键 词：TRANSPARENCY hence DONOR 

分 类 号：O61[理学—无机化学]