Theoretical Insights into Inorganic Antiperovskite Nitrides (X$_3$NA; X = Mg, Sr, Ca, Ba; A = Sb, As): An Emerging Class of Materials for Photovoltaics
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| Format: | Preprint |
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2024
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| _version_ | 1866911853113769984 |
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| author | Monga, Sanchi Jain, Manjari Draxl, Claudia Bhattacharya, Saswata |
| author_facet | Monga, Sanchi Jain, Manjari Draxl, Claudia Bhattacharya, Saswata |
| contents | Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model, density-functional perturbation theory, and the Feynman polaron model, we explore excitonic and polaronic effects in X$_3$NA (X: Mg, Ca, Sr, Ba, A = Sb, As). For all of them, we uncover a significant influence of the ionic dielectric screening on the static dielectric constant. Small exciton binding energies, weak electron-phonon coupling, and high charge-carrier mobilities facilitate enhanced charge transport in Mg$_3$NSb, Sr$_3$NSb, and Ba$_3$NSb. Our results highlight the potential of these nitrides as optimal candidates for efficient photovoltaic absorbers. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2404_16494 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Theoretical Insights into Inorganic Antiperovskite Nitrides (X$_3$NA; X = Mg, Sr, Ca, Ba; A = Sb, As): An Emerging Class of Materials for Photovoltaics Monga, Sanchi Jain, Manjari Draxl, Claudia Bhattacharya, Saswata Materials Science Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model, density-functional perturbation theory, and the Feynman polaron model, we explore excitonic and polaronic effects in X$_3$NA (X: Mg, Ca, Sr, Ba, A = Sb, As). For all of them, we uncover a significant influence of the ionic dielectric screening on the static dielectric constant. Small exciton binding energies, weak electron-phonon coupling, and high charge-carrier mobilities facilitate enhanced charge transport in Mg$_3$NSb, Sr$_3$NSb, and Ba$_3$NSb. Our results highlight the potential of these nitrides as optimal candidates for efficient photovoltaic absorbers. |
| title | Theoretical Insights into Inorganic Antiperovskite Nitrides (X$_3$NA; X = Mg, Sr, Ca, Ba; A = Sb, As): An Emerging Class of Materials for Photovoltaics |
| topic | Materials Science |
| url | https://arxiv.org/abs/2404.16494 |