Evaluation of energy band offset of Si1−xSnx semiconductors by numerical calculation using density functional theory

We examined the numerical calculation for evaluating the energy band offset of Si1−xSnx semiconductors and compared our calculation results with the results of previous theoretical calculation and experimental estimation. By estimating the charge neutrality level of Si1−xSnx as a mutual basis level...

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Bibliographic Details
Published in:Japanese Journal of Applied Physics 2017-04, Vol.56 (4S)
Main Authors: Nagae, Yuki, Kurosawa, Masashi, Araidai, Masaaki, Nakatsuka, Osamu, Shiraishi, Kenji, Zaima, Shigeaki
Format: Article
Language:English
Online Access:Get full text
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Summary:We examined the numerical calculation for evaluating the energy band offset of Si1−xSnx semiconductors and compared our calculation results with the results of previous theoretical calculation and experimental estimation. By estimating the charge neutrality level of Si1−xSnx as a mutual basis level for comparison of the first-principles calculations for different Si1−xSnx contents, the calculated valence band offset of Si1−xSnx to Si was found to sensitively shift with upward bowing with increasing Sn content compared with that obtained using a conventional linear interpolation model. This is in good agreements with the experimental result.
ISSN:0021-4922
1347-4065
DOI:10.7567/JJAP.56.04CR10