The diffusion of phosphorous in germanium is very fast, requiring point defect engineering strategies to retard it in support of technological application. Density functional theory corroborated with hybrid density functional calculations are used to investigate the influence of the isovalent codopants tin and hafnium in the migration of phosphorous via the vacancy-mediated diffusion process. The migration energy barriers for phosphorous are increased significantly in the presence of oversized isovalent codopants. Therefore, it is proposed that tin and in particular hafnium codoping are efficient point defect engineering strategies to retard phosphorous migration. © the Owner Societies 2013.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This publication was based on research supported by King Abdullah University for Science and Technology (KAUST). HT would like to acknowledge the useful discussions with Dr Samuel Murphy and his help in rendering some of the graphics in this publication. AC acknowledges financial support from the EU FP7-PEOPLE-2010-IEF project REACT-273631. Computing resources were provided by the Shaheen supercomputer at KAUST (http://www.hpc.kaust.edu.sa/) and the High Performance Computing (HPC) facility of Imperial College London (http://www3.imperial.ac.uk/ict/services/highperformancecomputing).
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry