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Effects of Zinc Vacancies on Electronic Structure of Al-P Co-doped ZnO:First-principles Calculations
LI Leilei, LI Weixue, DAI Jianfeng, WANG Qing
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2017, 34 (6):
713-721.
With pseudo-potential plane-wave based on density functional theory (DFT), effects of zinc vacancies on ZnO lattice parameters and electronic structure of Al-P co-doped were studied. Formation energy, density of states are analysed. It shows that AlZn-PZn has the lowest formation energy and presents n-type in the process of co-doping. Presence of zinc vacancies make cell volume decrease, and lattice constant c increase and decreases as concentration of zinc vacancies increase. According to formation energy of co-doping, formation of zinc vacancies system is more stable than AlZn-PO. System with Al and P ratio of 1:2 co-doping can reduce formation energy and become more stable. With comparisons of band structure of VZn and 2VZn, it is found that band gap increased with zinc vacancies increasing, which makes p-type ZnO more obvious and enhances conductivity of AlZn-2PZn co-doping systems. However, for AlZn-2PZn co-doping of 2VZn, it shows great superiority of p-type. According to state density analysis, AlZn-2PZn of 2VZn makes the state density more diffuse, and go through the Fermi level, which leads to formation of obvious p-type. As a result, better p-type ZnO can be obtained by controlling Al/P in proportion of 1:2 co-doing with zinc vacancy to 2VZn.
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