Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber
In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficie...
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MDPI AG
2023-12-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/24/3111 |
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| author | Seoung-Hun Kang Myeongjun Kang Sang Woon Hwang Sinchul Yeom Mina Yoon Jong Mok Ok Sangmoon Yoon |
| author_facet | Seoung-Hun Kang Myeongjun Kang Sang Woon Hwang Sinchul Yeom Mina Yoon Jong Mok Ok Sangmoon Yoon |
| author_sort | Seoung-Hun Kang |
| collection | DOAJ |
| description | In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO. Its thermodynamic stability at room temperature is also confirmed by the molecular dynamics study. Excitingly, this new phase of CZTO displays a direct band gap where the dipole-allowed transition occurs, making it a strong candidate for efficient light absorptions. Furthermore, the estimation of spectroscopic limited maximum efficiency (SLME) directly demonstrates the high potential of delafossite-CZTO as a photovoltaic absorber. Our numerical results suggest that delafossite-CZTO holds promise for future photovoltaic applications. |
| first_indexed | 2024-03-08T20:28:44Z |
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| id | doaj.art-24066cb7a93f4d5dbfef93716d6a0c61 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-08T20:28:44Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-24066cb7a93f4d5dbfef93716d6a0c612023-12-22T14:29:05ZengMDPI AGNanomaterials2079-49912023-12-011324311110.3390/nano13243111Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic AbsorberSeoung-Hun Kang0Myeongjun Kang1Sang Woon Hwang2Sinchul Yeom3Mina Yoon4Jong Mok Ok5Sangmoon Yoon6Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USADepartment of Physics, Pusan National University, Busan 46241, Republic of KoreaDepartment of Physics, Gachon University, Seongnam 13120, Republic of KoreaMaterials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USAMaterials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USADepartment of Physics, Pusan National University, Busan 46241, Republic of KoreaDepartment of Physics, Gachon University, Seongnam 13120, Republic of KoreaIn the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO. Its thermodynamic stability at room temperature is also confirmed by the molecular dynamics study. Excitingly, this new phase of CZTO displays a direct band gap where the dipole-allowed transition occurs, making it a strong candidate for efficient light absorptions. Furthermore, the estimation of spectroscopic limited maximum efficiency (SLME) directly demonstrates the high potential of delafossite-CZTO as a photovoltaic absorber. Our numerical results suggest that delafossite-CZTO holds promise for future photovoltaic applications.https://www.mdpi.com/2079-4991/13/24/3111computational material designphotovoltaic absorberdelafossite oxides |
| spellingShingle | Seoung-Hun Kang Myeongjun Kang Sang Woon Hwang Sinchul Yeom Mina Yoon Jong Mok Ok Sangmoon Yoon Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber Nanomaterials computational material design photovoltaic absorber delafossite oxides |
| title | Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber |
| title_full | Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber |
| title_fullStr | Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber |
| title_full_unstemmed | Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber |
| title_short | Theoretical Investigation of Delafossite-Cu<sub>2</sub>ZnSnO<sub>4</sub> as a Promising Photovoltaic Absorber |
| title_sort | theoretical investigation of delafossite cu sub 2 sub znsno sub 4 sub as a promising photovoltaic absorber |
| topic | computational material design photovoltaic absorber delafossite oxides |
| url | https://www.mdpi.com/2079-4991/13/24/3111 |
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