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Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory

Ghorbani, Elaheh and Albe, Karsten (2018):
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
In: Journal of Applied Physics, American Institute of Physics, pp. 103103 (1-6), 123, (10), ISSN 0021-8979, DOI: 10.1063/1.5020376, [Online-Edition: https://doi.org/10.1063/1.5020376],
[Article]

Abstract

We have employed first principles total energy calculations in the framework of density functional theory, with plane wave basis sets and screened exchange hybrid functionals to study the incorporation of intrinsic defects in bulk β-In_2S_3. The results are obtained for In-rich and S-rich experimental growth conditions. The charge transition level is discussed for all native defects, including V_In, V_S, In_i, S_i, S_In, and In_S, and a comparison between the theoretically calculated charge transition levels and the available experimental findings is presented. The results imply that β-In_2S_3 shows n-type conductivity under both In-rich and S-rich growth conditions. The indium antiisite (In_S), the indium interstitial (In_i), and the sulfur vacancy (VS′) are found to be the leading sources of sample's n-type conductivity. When going from the In-rich to the S-rich condition, the conductivity of the material decreases; however, the type of conductivity remains unchanged.

Item Type: Article
Erschienen: 2018
Creators: Ghorbani, Elaheh and Albe, Karsten
Title: Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory
Language: English
Abstract:

We have employed first principles total energy calculations in the framework of density functional theory, with plane wave basis sets and screened exchange hybrid functionals to study the incorporation of intrinsic defects in bulk β-In_2S_3. The results are obtained for In-rich and S-rich experimental growth conditions. The charge transition level is discussed for all native defects, including V_In, V_S, In_i, S_i, S_In, and In_S, and a comparison between the theoretically calculated charge transition levels and the available experimental findings is presented. The results imply that β-In_2S_3 shows n-type conductivity under both In-rich and S-rich growth conditions. The indium antiisite (In_S), the indium interstitial (In_i), and the sulfur vacancy (VS′) are found to be the leading sources of sample's n-type conductivity. When going from the In-rich to the S-rich condition, the conductivity of the material decreases; however, the type of conductivity remains unchanged.

Journal or Publication Title: Journal of Applied Physics
Volume: 123
Number: 10
Publisher: American Institute of Physics
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
11 Department of Materials and Earth Sciences > Material Science
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
Date Deposited: 15 Mar 2018 11:33
DOI: 10.1063/1.5020376
Official URL: https://doi.org/10.1063/1.5020376
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