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First-principles Investigation on Electronic Structure of Doped Zno

Author: ZhangZuoQi
Tutor: JiangJianJun
School: Huazhong University of Science and Technology
Course: Software Engineering
Keywords: Diluted magnetic semiconductor Density functional theory First-principles The density of states
CLC: TN304.21
Type: Master's thesis
Year: 2009
Downloads: 97
Quote: 0
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Abstract


Dilute magnetic semiconductor materials also have the property of electron charge and spin properties , and has broad application prospects , such material is widespread concern by many scientists . In particular, the overall performance of the diluted magnetic semiconductor materials in a wide band gap, high exciton binding energy has become one of the recent focus for researchers . This topic is the use of computer simulation, using first-principles calculation based on density functional theory , combined with seeking doped ZnO system ferromagnetic properties and conduction mechanism of the doping system , from a single doped and co-doped two aspects doped ZnO semiconductor electronic structure theory . First, the calculation is based on the density functional theory (DFT) full-potential linear augmented plane wave ( FP - LAPW ) method . Single Cr -doped ZnO system calculated that the doped with Cr , the position of the bottom of the conduction band of the band gap width is decreased , while the location of the valence band top of the rise , resulting in the disappearance of the band gap . So doped systems due to the presence of double exchange interaction is ferromagnetic . Second, the calculation of Li -doped ZnO system , pointing out that the Li - doped ZnO system , strong mutual compensation role the the Properties of LiZn and Lii , which LiZn defect is p-type conduction the LII defects in p-type conduction from the negative effects . Finally, the main co-doped ZnO system calculation indicating the minimum total energy of the system ( Lii - NO ) defects and compensate for each other , compared to of LiZn the LII defects tend NO defect ( Li , N ) bis . the main source of the p -type conductivity is still LiZn defects No defects for p -type conduction , but because of its ability to effectively compensate for negative Lii defects , while direct contribution to the p -type conduction system . In this paper, the Cr-doped magnetic origin and Li , N explanation of the transmission mechanism of the system co-doped p-type ZnO applied research will lay a good theoretical foundation .

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