Ab-initio study of electronic structure, optical response, and thermoelectric performance of Be₄TeO₇ semiconductor

The ab initio study on the cubic phase compound Be₄TeO₇ here indicates stability in structure and a wide direct band gap of 3.45 eV, suitable for transparent or insulator use. It shows very high mechanical stiffness and elastic anisotropy, along with optical behavior that agrees well with its semiconducting nature. Thermoelectric calculations offer p-type character with a moderate ZT value of ∼0.77 at 400-500 K. We introduce Be₄TeO₇ as a promising multifunctional material applicable to possible uses in optoelectronics, thermal management, and sensing.