Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material
A comparative study of kesterite (KS) and stannite (ST) phases of Cu2(Sn1−xGex)ZnSe4 (CTGZSe) alloys has been carried out using a hybrid functional within the framework of density functional theory (DFT). Our calculations suggest that KS phase is energetically more stable. We find that the total ene...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2016-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4971323 |
| _version_ | 1819142810645823488 |
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| author | S. Kumar Durgesh Kumar Sharma Bipin Joshi S. Auluck |
| author_facet | S. Kumar Durgesh Kumar Sharma Bipin Joshi S. Auluck |
| author_sort | S. Kumar |
| collection | DOAJ |
| description | A comparative study of kesterite (KS) and stannite (ST) phases of Cu2(Sn1−xGex)ZnSe4 (CTGZSe) alloys has been carried out using a hybrid functional within the framework of density functional theory (DFT). Our calculations suggest that KS phase is energetically more stable. We find that the total energy of the KS phase decreases with increasing concentration (x) of Ge. The calculated positive binding energies suggest that the alloy systems are stable. The formation enthalpy clearly indicates that CTGZSe alloys are thermodynamically stable and its growth can be achieved by following the route of an exothermic reaction. The calculated energy band gaps of the alloys agree well with the experimental data for the KS phase. The band offsets of KS and ST phases as a function of Ge concentration (x) can be explained on the basis of the calculated energy band gaps. We find a slight upshift in the conduction band edges while the valence band edges remain almost the same on varying the concentration (x) of Ge. Our results could be useful for the development of CTGZSe alloys based solar cells. |
| first_indexed | 2024-12-22T12:16:16Z |
| format | Article |
| id | doaj.art-57525fc107234475beaf6e81bad4a7f5 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-22T12:16:16Z |
| publishDate | 2016-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-57525fc107234475beaf6e81bad4a7f52022-12-21T18:26:07ZengAIP Publishing LLCAIP Advances2158-32262016-12-01612125303125303-910.1063/1.4971323095611ADVTheoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic materialS. Kumar0Durgesh Kumar Sharma1Bipin Joshi2S. Auluck3Applied Physics Department, Faculty of Engineering and Technology, M. J. P. Rohilkhand University, Bareilly 243 006, IndiaApplied Physics Department, Faculty of Engineering and Technology, M. J. P. Rohilkhand University, Bareilly 243 006, IndiaDepartment of Science and Technology, New Delhi 110 016, IndiaCSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi 110 012, IndiaA comparative study of kesterite (KS) and stannite (ST) phases of Cu2(Sn1−xGex)ZnSe4 (CTGZSe) alloys has been carried out using a hybrid functional within the framework of density functional theory (DFT). Our calculations suggest that KS phase is energetically more stable. We find that the total energy of the KS phase decreases with increasing concentration (x) of Ge. The calculated positive binding energies suggest that the alloy systems are stable. The formation enthalpy clearly indicates that CTGZSe alloys are thermodynamically stable and its growth can be achieved by following the route of an exothermic reaction. The calculated energy band gaps of the alloys agree well with the experimental data for the KS phase. The band offsets of KS and ST phases as a function of Ge concentration (x) can be explained on the basis of the calculated energy band gaps. We find a slight upshift in the conduction band edges while the valence band edges remain almost the same on varying the concentration (x) of Ge. Our results could be useful for the development of CTGZSe alloys based solar cells.http://dx.doi.org/10.1063/1.4971323 |
| spellingShingle | S. Kumar Durgesh Kumar Sharma Bipin Joshi S. Auluck Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material AIP Advances |
| title | Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material |
| title_full | Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material |
| title_fullStr | Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material |
| title_full_unstemmed | Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material |
| title_short | Theoretical insights into kesterite and stannite phases of Cu2(Sn1–XGeX)ZnSe4 based alloys: A prospective photovoltaic material |
| title_sort | theoretical insights into kesterite and stannite phases of cu2 sn1 xgex znse4 based alloys a prospective photovoltaic material |
| url | http://dx.doi.org/10.1063/1.4971323 |
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