Understanding ZnO surface defects from first-principles simulation

被引:6
作者
Nguyen, Ngoc Linh [1 ,2 ]
Ha, Ngo Ngoc [1 ]
机构
[1] PHENIKAA Univ, Fac Mat Sci & Engn, Hanoi 12116, Vietnam
[2] A&A Green Phoenix Grp JSC, PHENIKAA Res & Technol Inst PRATI, 167 Hoang Ngan,Trung Hoa,Cau Giay, Hanoi 11313, Vietnam
关键词
Density functional theory; Defects; Semiconductors; Zinc oxide; INTERSTITIAL OXYGEN DEFECTS; POINT-DEFECTS; ZINC; ADSORPTION; VACANCIES;
D O I
10.1016/j.susc.2023.122272
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The single native defects on ZnO surfaces have been experimentally found to play an essential role in different applications of ZnO nanostructures. In this work, by means of first-principles density functional theory combined with atomistic thermodynamics and the nudged-elastic band method, we investigated the electronic properties, stability under the temperatures and pressures, and migration mechanism of the six different point defects on the non-polar (1010) and (1120) ZnO surfaces. Our results elucidate the defective energy states formed within the band gap of the ZnO surfaces, their orbital properties, and the defect-induced local surface magnetic moments. The former quantity is shown to be in good agreement with the available experimental photoluminescence measurements, reflecting this work's highly accurate theoretical method. The thermodynamic phase diagrams of the pristine surfaces against the formation of the defects demonstrate that under the thermodynamic equilibrium condition with the oxygen reservoir, the most stable surface structures are the free-defect structures, consistent with the scanning tunneling microscopy measurement, while the oxygen-vacancy defect surfaces are only stable at the lower oxygen chemical potentials. Furthermore, we simulate the energy barriers of the different defect migration mechanisms, which describe how the defects are suppressed to form pristine surfaces.
引用
收藏
页数:9
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