First principle study of structural, electronic, optical and electrical properties of Ga doped ZnO with GGA and mBJ approximations

3rd Euro-Mediterranean Conference on Materials and Renewable Energies

材料科学;能源学

Khuili, M.^1 ; Fazouan, N.^1 ; Makarim, H. Abou El^2 ; Hallani, G. El^1 ; Atmani, E.H.^3

Laboratory of Materials Physics, Faculty of Sciences and Technologies, B.P 523, Beni Mellal

23000, Morocco^1

Laboratory LS3ME, Team Theoretical Chemistry and Molecular Modeling, University of Mohammed v, Faculty of Sciences, Department of Chemistry, BP1014, Rabat, Morocco^2

Laboratory of Condensed Matters and Renewables Energies, Faculty of Sciences and Technologies, B.P 146, Mohammedia

20650, Morocco^3

关键词: Absorption co-efficient;    Boltzmann transport equation;    Electrical conductivity;    First-principle study;    Generalized gradient approximations;    Optical and electrical properties;    Total density of state;    Transparent conductors;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/758/1/012024/pdf
DOI  :  10.1088/1742-6596/758/1/012024

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Physical properties of Gallium doped ZnO in wurtzite phase has been studied. We have used the Generalized Gradient Approximation (GGA) to determine the structural parameters of each concentration of Ga. The modified Becke-Johnson potential TB-mBJ has been used to calculate the partial and total density of states. The dielectric function, refractive index, optical reflectivity, absorption coefficient and transmittance spectra were predicted using the same potential. The calculated energies of bands structure has been used with the Boltzmann transport equation to calculate the electrical conductivity of Ga doped ZnO. We have observed that the donor concentration, optical band gap and electrical conductivity can be widely tunable with the doping levels of Ga. The results of pure and doped ZnO were in agreement with experimental and other theoretical studies. The obtained results confirm that Ga doped ZnO is a transparent conductor dedicated for applications in photovoltaic devices.