物理学报Issue(4)：399-405,7.DOI:10.7498/aps.62.047101
第一性原理研究稀土掺杂ZnO结构的光电性质
First principles study on the electronic and optical properties of ZnO doped with rare earth∗
摘要
Abstract
In this paper we use first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of ZnO, intrinsic and doped separately with Er and Gd. We find that dut to the carriers contributed by the introduced impurity atoms of rare earth (RE), the electrical conductivity of the system is improved and the Fermi level has an upward shift to the conduction band. The data show that due to the doping of RE, there appear the new electron occupied states around the Fermi level. This is formed by the states of Er-4f and Gd-4f. Meanwhile, intrinsic ZnO and doped structures are obviously different. For the optical properties, the absorption coefficient and reflectivity of rare earth doped ZnO are higher than those of intrinsic ZnO in visible region and the energy loss spectra of RE doped ZnO structure present red-shift.关键词
ZnO/稀土/掺杂/第一性原理Key words
ZnO/rare earth/doping/first principles引用本文复制引用
李泓霖,张仲,吕英波,黄金昭,张英,刘如喜..第一性原理研究稀土掺杂ZnO结构的光电性质[J].物理学报,2013,(4):399-405,7.基金项目
国家自然基金(批准号:61274113,11204212)、教育部新世纪优秀人才支持计划(批准号:NCET-11-1064)、国家自然科学基金青年科学基金(批准号:61101055)、高等学校博士学科点专项科研基金(批准号:20100032120029)和天津市科技计划重点项目(批准号:10SYSYJC27700)资助的课题 （批准号:61274113,11204212）
