Computational modelling and simulations of the structural, electronic, and vibrational properties of PbS2

Abstract

Theoretical predictions of electronic structure, density of states and phonon dispersion are key components in providing an accurate description of bulk materials at the atomic level. In this work, the direct-bandgap semiconducting nature of a heavy-metal-based material was assessed, and a small bandgap energy of 0.62 eV at the Γ point was identified with hybrid functionals (0.227 eV with generalised gradient approximations). Finally, phonon calculations predict the possible physical/dynamic instability of the studied PbS₂ systems.