Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible to determine the absolute interface energies in heterogeneous materials systems. A large variety of absolute GaP surface energies and GaP/Si interface energies are then computed, confirming the large stability of charge compensated III-V/Si interfaces with an energy as low as 23 meV/\r{A}2. While stable compensated III-V/Si interfaces are expected to promote complete wetting conditions, it is found that this can be easily counterbalanced by the substrate initial passivation, which favors partial wetting conditions.
@article{arxiv.2303.15566,
title = {Determination of III-V/Si absolute interface energies: impact on wetting properties},
author = {S. Pallikkara Chandrasekharan and I. Lucci and D. Gupta and C. Cornet and L. Pedesseau},
journal= {arXiv preprint arXiv:2303.15566},
year = {2023}
}