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• W3012829260 endingPage "101063" @default.
• W3012829260 startingPage "101063" @default.
• W3012829260 abstract "Although the physical properties of ZnMxO1-x-yNy (M = S, Se, Te) p-type doping have been reported, the effects of biaxial strain on (S, Se, Te) and 2 N co-doped ZnO are rarely investigated by first-principles studies. Therefore, this study employs the first-principle plane wave ultra-soft pseudopotential method based on density functional theory to explore the formation energy and conductive properties of the doping system with a co-doping ratio of M and N in ZnO of M:N = 1:2 under the strain range of ‒5 % to 5 %. Under unstrained conditions, the M-N doping position is fixed and the other N is closer to M. The closer the N-N distance, the smaller the formation energy of the same doping system, and the higher the stability of the doping system. Regardless of the tensile or compressive strain, the formation energy of the doping system is higher than that of the unstrained doping system. The stability decreases relatively, but the formation energy is negative and the stability is still high. When the compressive strain is ‒5 %, the hole conductivity of the ZnSe0.0278O0.9166N0.0556 doping system is greater than that of the unstrained ZnSe0.0278O0.9166N0.0556. The vertical and horizontal comparisons show that the p-type effect and hole conductivity of ZnSe0.0278O0.9166N0.0556 are optimal when the compressive strain is ‒5 %. This study can be used as a guide for the design and preparation of new p-type ZnO conductive functional materials." @default.
• W3012829260 created "2020-03-27" @default.
• W3012829260 creator A5028204191 @default.
• W3012829260 creator A5038706338 @default.
• W3012829260 date "2020-09-01" @default.
• W3012829260 modified "2023-10-18" @default.
• W3012829260 title "Effect of biaxial strain on the p-type of conductive properties of (S, Se, Te) and 2 N co-doped ZnO" @default.
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• W3012829260 doi "https://doi.org/10.1016/j.mtcomm.2020.101063" @default.
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