Oct 2026
Chalcogen‐Driven Lattice Softening and Bandgap Engineering in CuAlX2 (X = S, Se, Te) Chalcopyrites for Photovoltaic and Thermoelectric Energy Conversion
Chalcogen substitution provides an effective strategy for simultaneously tuning the lattice dynamics, electronic structure, optical response, and transport behavior of chalcopyrite semiconductors. In this work, density functional theory (DFT) calculations are employed to establish the composition–property relationships...
E. Elkenany, M. A. Ghebouli, M. Fatmi et al.
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