Accurate, calculated electronic, transport, and structural properties of zinc-blende and wurtzite zinc sulphide (ZnS).

摘要

This work reports results of ab initio, self-consistent, local density approximation (LDA) calculations of electronic and related properties of zinc blende (zb), and wurtzite (w) zinc sulphide (zb-ZnS and w-ZnS). We calculated the electronic band structure, total density of state (DOS) and partial densities of states (pDOS), and electron and hole effective masses for both structures, and the bulk modulus for ZnS. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism in our non-relativistic computations. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams' method, as enhanced by Ekuma and Franklin (BZW-EF). The calculated electronic band structures show that ZnS is a direct band gap semiconductor. Our calculated room temperature and predicted low temperature direct band gaps for zb-ZnS are 3.725 eV and 3.769 eV at the Gamma point, respectively. The calculated, direct band gap for w-ZnS is 3.851 eV. These results and the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, and the bulk modulus are in excellent agreement with the experiment.