First principles calculation of structural, electronic and optical properties of K-doped ZnO

• Published in: Computational Condensed Matter 2021-06, Vol.27, p.e00558, Article e00558
• Main Authors: Baizid, Abdelhak, Mokadem, Azzeddine, Ouerdane, Abdellah, Guezzoul, M’hamed, Bouslama, M’hammed, Benchenane, Halima, Kharroubi, Bachir, Bedrouni, Mahmoud, Abdelkrim, Mahfoud, Bensassi, Kadda Benmokhtar, Halati, Mohamed Salah
• Format: Article
• Language: English
• Subjects: Electronic structure; FP-LAPW; GGA; K-doped ZnO; mBJ; Optical properties
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2021.e00558

In this paper, we investigate the effect of Potassium substitution on structural, electronic and optical properties of Zn1-xKxO compounds with (x = 0, 0.0625, 0.125 and 0.25) using Full Potential Linearized Augmented Plane Waves (FP-LAPW). The structural properties are calculated using the Perdew, Burke and Ernzerhof generalized gradient approximation (PBE-GGA), while the electronic and optical properties are calculated using the modified Becke-Johnson potential functional (TB-mBJ). The analysis of obtained structural results shows that the equilibrium lattice constants values increase linearly and proportionally with the K doping concentration. The calculated electronic band structure and density of states show that the K-doped ZnO is a p-type semiconductor with the band-gaps 2.92 eV, 3.16 eV and 3.23 eV of Zn1-xKxO with x = 0.0625, 0.125 and 0.25 respectively. The following optical properties: the real and imaginary part of dielectric function (ε1(ω) and ε2(ω)), the refractive index n(ω), the extinction coefficient k(ω), the reflectivity R(ω), the coefficient of absorption α(ω), the electronic loss energy function L(ω) and the real part of optical conductivity σ1(ω) are also calculated. The potassium doping improves the absorption characteristics of ZnO in the infrared and visible range allowing to Zn1-xKxO compounds to be promising materials for optoelectronic applications.