Abbassi, A. and El Amrani, A. and Ez-Zahraouy, H. and Benyoussef, A. and El Amraoui, Y. (2016) First-principles study on the electronic and optical properties of Si and Al co-doped zinc oxide for solar cell devices. Applied Physics A: Materials Science and Processing, 122 (6).

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Electronic and optical properties of co-doped zinc oxide ZnO with silicon (Si) and aluminum (Al), in Zn1−2xSixAlxO (0 ≤ x ≤ 0.0625) original structure forms, are investigated by the first-principles calculations based on the density functional theory (DFT). The optical constants and dielectric functions are investigated with the full-potential linearized augmented plane wave (FP-LAPW) method and the generalized gradient approximation (GGA) by WIEN2k package. The complex dielectric functions, refractive index and band gap of the pure as well as doped and co-doped ZnO were investigated, which are in good agreement with the available experimental results for the undoped ZnO. Thus, the maximum optical transmittance of the co-doped ZnO of about 95 was achieved; it is higher than that of pure ZnO. Thus, we showed for the Si–Al co-doped ZnO with x = 0.0315 that the optical transmittance can cover a larger range in the visible light region. In addition, an occurrence of important energy levels around Fermi levels was showed, which is mainly due to doping atoms that lead to an overlap between valence and conduction bands, and consequently to the significant conductor behavior of the Si–Al co-doped ZnO. The original Zn1−2xSixAlxO structure reveals promising optical and electronic properties, and it can be investigated as good candidates for practical uses as transparent and conducting electrodes in solar cell devices. © 2016, Springer-Verlag Berlin Heidelberg.

Item Type: Article
Uncontrolled Keywords: Aluminum; Calculations; Density functional theory; Electronic properties; Energy gap; Opacity; Refractive index; Silicon; Silicon solar cells; Solar cells; Zinc; Zinc oxide, Complex dielectric functions; Electronic and optical properties; First-principles calculation; First-principles study; Full potential linearized augmented plane wave method; Generalized gradient approximations; Optical and electronic properties; Refractive index and band gap, Optical properties
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45

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