Interfacial Electronic Structure Modulation by Facet Orientation and Sulfur Vacancies in CdS/MoS2 Heterojunctions

This repository houses all data and scripts necessary to replicate the results presented in this paper (in progress). The file structure is as follows: ├── chg-diff charge density difference plots ├── e-form defect formation energy plots ├── final struct relaxed structure files ├── img finalized figures for manuscript ├── pdos-srdos partial and spatially-resolved density of states plots ├── qe input Quantum ESPRESSO input files