物理学报Issue(24)：247201-0-247201-9,10.DOI:10.7498/aps.64.247201
第一性原理研究钨掺杂对锐钛矿物性的影响∗
A first-principle study of the effect of W-doping on physical prop erties of anatase TiO2
摘要
Abstract
The experimental studies of the effect of W-doping on conductivity of anatase TiO2 have opposite conclusions when the W-doping concentration is in a range from 0.02083 to 0.04167. To solve the conflict, two supercell models for Ti0.97917W0.02083O2 and Ti0.95833W0.04167O2 are set up for optimizing their geometries and calculating their band structures and the densities of states based on the first-principles plane-wave norm-conserving pseudopotential of the density functional theory. The electron concentration, electron effective mass, electronic mobility, and electronic con-ductivity are calculated as well. The calculated results show that both electronic conductivity and conductive property of the doped system increase while the electron effective mass decreases, with the increase of W-doping concentration in the presence or absence of electron spin. The conductive property of Ti0.95833W0.04167O2 system is better than that of Ti0.97917W0.02083O2 system, which is further proved by the analyses of ionization energy and Bohr radius. To analyze the stability and formation energy of W-doped anatase TiO2, two more supercell models for Ti0.96875W0.03125O2 and Ti0.9375W0.0625O2 are set up combined with the geometry optimization. The calculated results show that the total en-ergy and the formation energy increase while the stability of the doped system decreases, with the increase of W-doping concentration in a range from 0.02083 to 0.04167 in the presence or absence of electron spin. Meanwhile the W-doping becomes more difficult. A comparison of the doped system with the pure anatase TiO2 shows that the lattice constant along the a-axis of the W-doped anatase TiO2 increases, and its lattice constant along the c-axis and volume increase as well. The calculated results agree with the experimental results. The doped system becomes a half-metal diluted magnetic semiconductor with a room temperature ferromagnetism in the presence of electron spin.关键词
W掺杂/锐钛矿TiO2/物性/第一性原理Key words
W-doped/anatase TiO2/physical properties/first-principle引用本文复制引用
侯清玉,赵春旺..第一性原理研究钨掺杂对锐钛矿物性的影响∗[J].物理学报,2015,(24):247201-0-247201-9,10.基金项目
国家自然科学基金(批准号:61366008,11272142)、教育部“春晖计划”和内蒙古自治区高等学校科学研究项目(批准号:NJZZ13099)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.61366008,11272142), the “Spring Sunshine” Project of the Ministry of Education of China, and the College Science Research Project of Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099) （批准号:61366008,11272142）
