Effect of strontium (Sr) doping on the structural, electronic and optical properties of ZnO, by first-principles calculations

被引：12
作者：
Derkaoui, Issam [1 ]
Achehboune, Mohamed [2 ]
Boukhoubza, Issam [1 ]
El Allam, El Mehdi [1 ]
El Adnani, Zineb [3 ]
Henrard, Luc [2 ]
Rezzouk, Abdellah [1 ]
机构：
[1] Univ Sidi Mohammed Ben Abdellah, Fac Sci Dhar El Mahraz, Lab Solid State Phys, POB 1796, Atlas Fez 30000, Morocco
[2] Univ Namur, Namur Inst Struct Matter, Lab Phys Solide, Rue Bruxelles 61, B-5000 Namur, Belgium
[3] Univ Sidi Mohammed Ben Abdellah, Fac Sci Dhar Mahraz, Lab Inge nierie Materiaux Modelisat Environm, BP 1796, Atlas Fes 30000, Morocco
来源：
PHYSICA B-CONDENSED MATTER | 2023年 / 660卷
关键词：
GGA-PBE plus U; SZO; Electronic properties; DFT calculations; Optical properties; GA-DOPED ZNO; FILMS; BAND; PHOTOLUMINESCENCE; ENHANCEMENT; TRANSITION; ENERGY;
D O I：
10.1016/j.physb.2023.414903
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We apply the first principles approach using the GGA-PBE + U approximation to study the effect of Sr doping on the structural, electronic and optical properties of ZnO. The computed results show that the optimized lattice parameters as well as the calculated band gaps of pure ZnO and Sr-doped ZnO (SZO) at low and high concen-trations are in good agreement with the experimental data. Electronic investigations show that for low Sr con-centrations, the appearance of Sr 5s states at a lower energy level than the Zn 4s states at the bottom of the conduction band, causes a reduction of the band gap. However, by increasing further the Sr content, the band gap increases because the Sr 5s states shift to higher energies. The calculated optical properties improve the optical performance of the SZO systems. Hence these findings provide a theoretical reference for future research on Sr-doped ZnO.
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页数：11
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