2025/06/04 by Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Chandrasekharan, Sreejith Pallikkara +5
Engineering · Physics and Astronomy · #Applied Physics (physics.app-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices #Semiconductor materials and interfaces #Silicon and Solar Cell Technologies
paper · pdf · doi:10.48550/arxiv.2506.03769
openalex publication_date 2025/06/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/03
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their importance in materials science, accurately determining absolute interface energies remains a major challenge. Here, we present a computationally efficient framework for determining interface energies by incorporating a surface passivation technique, demonstrated using pseudo H passivation with a localized basis set method and an explicit chemical potential. This framework is applied to calculate absolute interface energies and analyze the electronic properties of quasi lattice matched and lattice mismatched III and V on Si interfaces, with results compared to conventional reconstructed surface calculations. By combining localized basis sets with surface passivation techniques, this framework allows for accurate estimation of absolute interface energies in heterogeneous material systems. This approach effectively addresses issues associated with surface reconstructions while significantly reducing computational costs within the framework of density functional theory, and moreover offers considerable potential for calculating interface energies across diverse material systems.