Strain-Engineered Modulation of Thermoelectric Transport in Chalcopyrite Semiconductors: A First-Principles Study

Strain engineering provides an effective route to tune the electronic and phonon transport properties of semiconductors, offering new opportunities to enhance thermoelectric efficiency. In this work, we explore the effects of various strains on the thermoelectric behavior of a representative chalcopyrite semiconductor using first-principles density functional theory combined with semiclassical Boltzmann transport calculations. The computational framework is benchmarked against experimental data to ensure an accurate description of the unstrained material. We analyze how strain influences the electronic band dispersion, carrier mobility, and lattice thermal conductivity, and discuss the corresponding trends in Seebeck coefficient, electrical conductivity, and overall thermoelectric figure of merit. Preliminary results indicate that strain-induced modifications in band structure and phonon scattering pathways could provide a viable strategy to optimize thermoelectric performance in chalcopyrite systems. These insights advance the understanding of strain–property relationships and support the design of next-generation strain-engineered thermoelectric materials.