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Updated: Jun 3, 2026

Developing High Performance GaP/Si Heterojunction Solar Cells
Published on: November 16, 2018
An effective interaction potential for gallium phosphide
C I Ribeiro-Silva1, J P Rino, Luis G V Gonçalves
1Departamento de Física, Universidade Federal de São Carlos, São Carlos, São Paulo 13565-905, Brazil. isidoro@df.ufscar.br
Abstract:
An effective interatomic potential consisting of two- and three-body covalent interactions is used here to study the properties of gallium phosphide by molecular dynamics simulations. The many-body interatomic potential accounts for the energy scale, length scale and mechanical properties of GaP. At atmospheric pressure, the calculated melting temperature, linear thermal expansion, vibrational density of states and specific heat are in excellent agreement with experimental results. The structural phase transition induced by hydrostatic pressure at 27 GPa is also in quite good agreement with experimental findings. We also studied the energy of vacancy formation in the GaP lattice and the surface energy, which is in reasonable agreement with experimental data.
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