Effect of Na substitution on electronic and optical properties of CuInS2 chalcopyrite semiconductor

Abstract

We observe significant effects of structural distortion on electronic and optical properties of CdGa 2 X 4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin tin orbital (TB-LMTO) method. Structural parameters and band gap of CdGa 2 X 4 agree well with the available experimental values within LDA limit. Change in band gap due to structural distortion is 3.63%, 4.0%, and 8.8% respectively. We observe significant change in optical properties also due to this effect. Effects on optical properties come mainly from optical matrix elements. Our results of these response functions agree well with the available experimental values.

Structural, electronic, optical, vibrational and transport properties of CuBX2 (X = S, Se, Te) chalcopyrites

“…They are also promising candidates for solar cell devices and thermoelectric applications [5][6][7][8][9][10].…”

“…[1][2][3][4] They are also promising candidates for use in solar cell devices and thermoelectric applications. [5][6][7][8][9][10] Among them, Cu-based I-III-VI 2 compounds have been the most widely studied in recent years, [11][12][13][14][15] because of the incredible progress in the conversion efficiencies of solar cells based on CuInS 2 (CIS) and CuInGaSe 2 (CIGS). [16][17][18] However, members of the CuBX 2 (X ¼ S, Se, Te) family of compounds have been investigated in few experimental and theoretical works.…”