Point defect engineering strategies to retard phosphorous diffusion in germanium

• Published in: Physical chemistry chemical physics : PCCP Vol. 15; no. 1; pp. 367 - 371
• Main Authors: Tahini, H. A, Chroneos, A, Grimes, R. W, Schwingenschlögl, U, Bracht, H
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 07.01.2013
• Subjects: Chemistry; Codopants; Condensed matter: structure, mechanical and thermal properties; Density; Diffusion; Exact sciences and technology; General and physical chemistry; Hafnium; Migration; Physics; Point defects; Strategy; Tin; Transport properties of condensed matter (nonelectronic); Defect; Germanium; Phosphorus; Diffusion; Doping
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp42973j

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. Tin and in particular hafnium codoping are efficient point defect engineering strategies to retard phosphorous diffusion in germanium.