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| Main Authors: | , , |
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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2501.02319 |
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| _version_ | 1866913636308484096 |
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| author | Kar, Arini Balasubramaniam, K. R. Monder, Dayadeep S. |
| author_facet | Kar, Arini Balasubramaniam, K. R. Monder, Dayadeep S. |
| contents | Recent high-throughput studies of copper-based semiconductors have identified potassium-based copper chalcogenides, KCuA (A $\in$ Te, Se, S) as optimal light absorbers in photovoltaic and photoelectrochemical devices. In this work, we investigate the applicability of $\mathrm{KCuTe_{1-x}Se_{x}}$ as photocathode materials using first-principles calculations. The calculated temperature-composition phase diagram predicts the formation of the solid solution of $\mathrm{KCuTe_{1-x}Se_{x}}$ in the hexagonal structure beyond a maximum critical temperature of 322 K. Structure relaxation in the alloy competes with volume deformation of the parent lattice and charge exchange between (Te, Se) anions to produce a net linear variation in the bandgap with the alloy concentration. The following results suggest that this alloy is a suitable photocathode: i) lower effective mass, and hence a higher mobility of electrons in the alloy compared to the end compounds, ii) an absorption coefficient of the order of $\mathrm{10^{5}\ cm^{-1}}$, and iii) an appropriate alignment of the conduction band with respect to the hydrogen reduction reaction. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_02319 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First principles phase diagram calculation and theoretical investigation of electronic structure properties of $\mathrm{KCuTe_{1-x}Se_{x}}$ for photocathode applications Kar, Arini Balasubramaniam, K. R. Monder, Dayadeep S. Materials Science Computational Physics Recent high-throughput studies of copper-based semiconductors have identified potassium-based copper chalcogenides, KCuA (A $\in$ Te, Se, S) as optimal light absorbers in photovoltaic and photoelectrochemical devices. In this work, we investigate the applicability of $\mathrm{KCuTe_{1-x}Se_{x}}$ as photocathode materials using first-principles calculations. The calculated temperature-composition phase diagram predicts the formation of the solid solution of $\mathrm{KCuTe_{1-x}Se_{x}}$ in the hexagonal structure beyond a maximum critical temperature of 322 K. Structure relaxation in the alloy competes with volume deformation of the parent lattice and charge exchange between (Te, Se) anions to produce a net linear variation in the bandgap with the alloy concentration. The following results suggest that this alloy is a suitable photocathode: i) lower effective mass, and hence a higher mobility of electrons in the alloy compared to the end compounds, ii) an absorption coefficient of the order of $\mathrm{10^{5}\ cm^{-1}}$, and iii) an appropriate alignment of the conduction band with respect to the hydrogen reduction reaction. |
| title | First principles phase diagram calculation and theoretical investigation of electronic structure properties of $\mathrm{KCuTe_{1-x}Se_{x}}$ for photocathode applications |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2501.02319 |