First-principles study on the electronic and optical properties of Si and Al co-doped zinc oxide for solar cell devices

作者: A. Abbassi , A. El Amrani , H. Ez-Zahraouy , A. Benyoussef , Y. El Amraoui

DOI: 10.1007/S00339-016-0111-Y

关键词: DielectricSiliconOptoelectronicsSolar cellMaterials scienceRefractive indexFermi levelBand gapDensity functional theoryDoping

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

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