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《Acta Physica Sinica》 2014-19
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Effects of V-heavy-doped ZnO on electric conductivity performance and absorption spectrum

Hou Qing-Yu;Lü Zhi-Yuan;Zhao Chun-Wang;College of Sciences, Inner Mongolia University of Technology;  
Nowadays, in the reports of V-heavy-doped ZnO, when the doping moles of V in the range of 0.03125 to 0.04167,there is a current controversy between the two experimental results, i.e. the conductivity may be increased or decreased as the doping content increases. To solve this contradiction, the undoped and the two different concentrations of heavydoped V atoms in Zn1-xVxO(x = 0.03125, 0.04167) compounds have been set up based on the first-principles plane wave ultra-soft pseudo potential method of density functional theory in this paper, then all three compunds are geometrically optimized, and on this basis the GGA+U method is adopted to calculate the band structures, density of states, and the absorption spectrum. Results reveal that when the doping mole of V is in the range of 0.03125 to 0.04167, the volume doped system of the is increased as the total energy decreases; as the doping mole of V increases, the formation energy is reduced, the doping system is more stable, and the relative electronic concentration decreases, the migration rate and the conductivity are reduced; as the optical band gap is enlarged, the absorption spectrum blue shift is more significant.There are in agreement with the experimental results.
【Fund】: 国家自然科学基金(批准号:61366008 51261017);; 教育部“春晖计划”项目;; 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~~
【CateGory Index】: O483;O433.51
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