Ghorbani, Elaheh ; Albe, Karsten (2018)
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
In: Physical Review B, 98 (20)
doi: 10.1103/PhysRevB.98.205201
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
For environmental reasons there is a need for alternative Cd-free buffer materials in Cu(In,Ga)(S,Se_2 (CIGSSe) based thin film solar cells. In this context, β−In_2S_3 is one candidate material, whose optoelectronic properties can be affected by the presence of impurities. In this study, we investigate the impact of O and Cl impurities on the electronic and optical behavior of β−In_2S_3 by means of electronic structure calculations within density functional theory using hybrid functionals. We find that β−In_2S_3 is thermodynamically stable being in contact with both O and Cl reservoirs. Furthermore, we present evidence that O on interstitial sites (O_i) and Cl on 8c In sites (Cl_In) cause low-temperature persistent electron photoconductivity. At room temperature, defect levels associated with Cl on S sites (Cl_S, Cl_S′, and Cl_S'') get thermally ionized and release free electrons into the system. Thus, the n-type conductivity of the In_2S_3 buffer layer increases. O impurities on S sites, in contrast, are electrically inert. Hence, we conclude that intentional doping by Cl is a means to improve the properties of β−In_2S_3 serving as buffer material.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2018 |
| Autor(en): | Ghorbani, Elaheh ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study |
| Sprache: | Englisch |
| Publikationsjahr: | 5 November 2018 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 98 |
| (Heft-)Nummer: | 20 |
| DOI: | 10.1103/PhysRevB.98.205201 |
| URL / URN: | https://doi.org/10.1103/PhysRevB.98.205201 |
| Kurzbeschreibung (Abstract): | For environmental reasons there is a need for alternative Cd-free buffer materials in Cu(In,Ga)(S,Se_2 (CIGSSe) based thin film solar cells. In this context, β−In_2S_3 is one candidate material, whose optoelectronic properties can be affected by the presence of impurities. In this study, we investigate the impact of O and Cl impurities on the electronic and optical behavior of β−In_2S_3 by means of electronic structure calculations within density functional theory using hybrid functionals. We find that β−In_2S_3 is thermodynamically stable being in contact with both O and Cl reservoirs. Furthermore, we present evidence that O on interstitial sites (O_i) and Cl on 8c In sites (Cl_In) cause low-temperature persistent electron photoconductivity. At room temperature, defect levels associated with Cl on S sites (Cl_S, Cl_S′, and Cl_S'') get thermally ionized and release free electrons into the system. Thus, the n-type conductivity of the In_2S_3 buffer layer increases. O impurities on S sites, in contrast, are electrically inert. Hence, we conclude that intentional doping by Cl is a means to improve the properties of β−In_2S_3 serving as buffer material. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner |
| Hinterlegungsdatum: | 06 Nov 2018 11:27 |
| Letzte Änderung: | 06 Nov 2018 11:27 |
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