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

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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Veröffentlicht in:Japanese Journal of Applied Physics 2017-04, Vol.56 (4S)
Hauptverfasser: Nagae, Yuki, Kurosawa, Masashi, Araidai, Masaaki, Nakatsuka, Osamu, Shiraishi, Kenji, Zaima, Shigeaki
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container_issue 4S
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container_title Japanese Journal of Applied Physics
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creator Nagae, Yuki
Kurosawa, Masashi
Araidai, Masaaki
Nakatsuka, Osamu
Shiraishi, Kenji
Zaima, Shigeaki
description 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.
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title Evaluation of energy band offset of Si1−xSnx semiconductors by numerical calculation using density functional theory
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