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Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions by Shenoy, Joel; Hart, Judy N.; Grau-Crespo, Ricardo; Allan, Neil L.; Cazorla, Claudio is a scholarly article available to read on EtoBox.

What is Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions about?

Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties of the resulting compounds are difficult to predict and consequently many experimental trials may be required before achieving enhanced photocatalytic activity. Here, we employ first-principles methods based on density functional theory to estimate the mixing free energy and the structural and electronic properties of (GaP)$_{x}$(ZnS)$_{1-x}$ solid solutions, a representative semiconductor-based optoelectronic material. Our method relies on a multi-configurational supercell approach that takes into account the configurational and vibrational contributions to the free energy. Phase competition among the zinc-blende and wurtzite polymorphs is also considered. We demonstrate overall excellent agreement with the available experimental data: (1)~zinc-blende emerges as the energetically most favorable phase, (2)~the solid solution energy band gap lies within the $2$--$3$~eV range for all compositions, and (3)~the energy band gap of the solid solution is

Author

Shenoy, Joel; Hart, Judy N.; Grau-Crespo, Ricardo; Allan, Neil L.; Cazorla, Claudio

Published

2018

Language

EN