Strain-modulated defect engineering of two-dimensional materials

114 Physical sciences, 116 Chemical sciences

AVK acknowledges funding from the German Research Foundation (DFG), project KR 4866/9-1 and the collaborative research center “Chemistry of Synthetic 2D Materials” CRC-1415-417590517. EB acknowledges a Royal Society Wolfson Fellowship and EPSRC Programme Grant ‘Metal Atoms on Surfaces and Interfaces (MASI) for Sustainable Future’ (EP/V000055/1) for financial support. Generous CPU time grants from the Technical University of Dresden computing cluster (TAURUS) and Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu), Supercomputer HAWK at Höchstleistungsrechenzentrum Stuttgart (www.hlrs.de), are greatly appreciated. SG is grateful for access to the University of Nottingham’s Augusta HPC service and the Sulis Tier 2 HPC platform funded by EPSRC Grant EP/T022108/1 and the HPC Midlands+ consortium. Open Access funding enabled and organized by Projekt DEAL.

The theoretical results presented in this study can be reproduced with the code VASP using the information given in the paper. The input files and the coordinates of the optimized structures can also be obtained upon request from the corresponding author.