Transferable Pair Potentials for CdS and ZnS Crystals
Michael Gr\"unwald, Phillip L. Geissler, and Eran Rabani
TL;DR
This paper develops transferable interatomic pair potentials for CdS and ZnS crystals, accurately modeling their structural and elastic properties, and enabling advanced simulations of bulk and nanocrystalline semiconductor materials.
Contribution
It introduces a simple energy function parametrized to describe lattice, elastic, and phonon properties of CdS and ZnS in multiple crystal structures.
Findings
Accurate prediction of lattice and elastic constants.
Good agreement with experimental coexistence pressure.
Enables studies of processes in bulk and nanocrystalline materials.
Abstract
A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [J. Chem. Phys. 116, 258 (2002)], can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures, as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials.
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