Electronic and structural properties of A Al2Se4 (A=Ag, Cu, Cd, Zn) chalcopyrite semiconductors

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

“…It has been established that structural distortion has prominent effects on band gap and electronic properties of pure chalcopyrite [22] and defect/substituted chalcopyrite semiconductors [23,24]. In the present work we calculate quantitative change in band gap, electronic and optical properties due to structural distortion.…”

“…For all these calculation, the tetrahedron method is used within TB-LMTO formalism. In this method, the dielectric function is expressed as an integral over the constant-energy surface is referred as ideal structure (ideal case) [20,21,22,23,24]. Anion shifts along all the three directions in these systems, unlike only along x-direction found in the case of pure chalcopyrites [20,22].…”

“…Purpose is to show effects of structural distortion on electronic and optical properties. It is found LDA gives good structural properties of chalcopyrite semiconductors [22,23,24,32] and calculate accurate band gap reduction due to p-d hybridization. This is because reduction does not depend significantly on the kind of functional used [32].…”

“…These structural anomalies have significant effects on band gap and so on overall electronic and optical properties. It is well known that p-d hybridization does not have significant effect on band gap reduction in the group of II − III 2 − V I 4 chalcopyrites [21,23]. It is a prominant mechanism for band gap reduction in other groups of chalcopyrite semiconductors.…”

“…[19] have reported structural, electronic and optical properties of CdGa 2 X 4 (X = S, Se, Te) using DFT based VASP code. It is well known that ternary chalcopyrites have some interesting structural anomalies [20,21,22,23,24] relative to their binary analogous. These structural anomalies have significant effects on band gap and so on overall electronic and optical properties.…”