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| Format: | Preprint |
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2026
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| Online-Zugang: | https://arxiv.org/abs/2603.19508 |
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| _version_ | 1866915876378247168 |
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| author | Mahraj, Issam Oublal, Mossab Ptok, Andrzej |
| author_facet | Mahraj, Issam Oublal, Mossab Ptok, Andrzej |
| contents | The orthorhombic crystal structure of the MgSnN$_2$ compound with Pna2$_1$ symmetry has been investigated as a low-cost, non-toxic material for photovoltaic (PV) applications using density functional theory (DFT) and spectroscopic limited maximum efficiency (SLME) calculations. A detailed analysis of the electronic and optical properties was performed using the mBJ semilocal exchange functional. The bandgap of MgSnN$_2$ is found to be 2.45 eV. SLME photovoltaic analysis suggests that a thin film of MgSnN$_2$ with a thickness of 2 $μ$m can reach an efficiency of 13.17% at room temperature. This efficiency was further improved through the simulation of a multi-junction device, where the tandem configuration increased the efficiency from 12.80% (single-junction) to 22.42%. Furthermore, introducing cation disorder can further reduce the bandgap, enhancing its suitability for solar cell applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_19508 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Theoretical investigation of the photovoltaic properties of MgSnN$_{2}$ for multi-junction solar cells Mahraj, Issam Oublal, Mossab Ptok, Andrzej Materials Science The orthorhombic crystal structure of the MgSnN$_2$ compound with Pna2$_1$ symmetry has been investigated as a low-cost, non-toxic material for photovoltaic (PV) applications using density functional theory (DFT) and spectroscopic limited maximum efficiency (SLME) calculations. A detailed analysis of the electronic and optical properties was performed using the mBJ semilocal exchange functional. The bandgap of MgSnN$_2$ is found to be 2.45 eV. SLME photovoltaic analysis suggests that a thin film of MgSnN$_2$ with a thickness of 2 $μ$m can reach an efficiency of 13.17% at room temperature. This efficiency was further improved through the simulation of a multi-junction device, where the tandem configuration increased the efficiency from 12.80% (single-junction) to 22.42%. Furthermore, introducing cation disorder can further reduce the bandgap, enhancing its suitability for solar cell applications. |
| title | Theoretical investigation of the photovoltaic properties of MgSnN$_{2}$ for multi-junction solar cells |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.19508 |