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Akenoun B.,Dahbi S.,Tahiri N.,El Bounagui O.,Ez-Zahraouy H.,Benyoussef A. 한국세라믹학회 2022 한국세라믹학회지 Vol.59 No.5
The effects of three axial dilation strains and chalcogens-doped BaSnO 3 on the electronic, optic, and thermoelectric properties of perovskite BaSnO 3 compound were carried out using density functional theory. It was found that after applying dilation strain up to 2.5%, the bandgap decreases from 3.149 eV (pure) to 2.18% (2.5% of dilation strain). Moreover, when chalcogens (S, Se, and Te) and 2.5% of three axial dilations occur in the BaSnO 3 compound, the BaSnO 3 becomes a semiconductor with a direct bandgap. Furthermore, the bandgap decreases white the increase of chalcogens elements in BaSnO 3 up to 5.0%. Furthermore, when S, Se, or Te-doped BaSnO 3 with the presence of 2.5% of three axial dilations, the absorption coefficient shifts into the visible region due to the reduction of bandgap which is quite recommended the photovoltaic applications. In addition, the transport properties show that the electrical conductivity increased with increasing temperature in the case of S/Se-doped + 2.5% of dilation strain and it decreases in the case of Te-doped BaSnO 3 + 2.5% of dilation strain due to the increase of collisions between the vibrating atoms and moving electrons, while the thermal conductivity increases with increasing temperature for all studied compounds.
El Badraoui A.,Dahbi S.,Tahiri N.,El Bounagui O.,Ez-Zahraouy H. 한국세라믹학회 2023 한국세라믹학회지 Vol.60 No.4
The present study investigates the effects, of V and/or N-doped CaZrO 3 on the electronic and optical properties using spin-polarized density functional theory calculations. It was found that the obtained results of the pure CaZrO 3 are in complete agreement with the experimental data. Moreover, the V and N impurities decrease and transform the sizeable electronic band gap from an indirect insulator (4.964 eV for the pure CaZrO 3) to a direct semiconductor (1.369 eV for CaZr0.8750V0.1250O2.9584N0.0416). Hence, the absorption coefficient of CaZr 0.8750V0.1250O2.9584N0.0416 structure is enhanced in the visible region which is quite remarkable for solar cells. In addition, the calculated enthalpies of formation confi rm that all studied structures are thermodynamically stable.