Unlocking the structural, vibrational, electronic, optical and thermoelectric properties of K2X (X=S, Se, Te) monolayers via DFT and ML
Two-dimensional alkali-metal chalcogenides with direct and indirect band gaps are designed for applications in electronics, optoelectronics, thermoelectrics and spintronics through ab-initio methods. Employing the ab-initio structural, electronic, optical and thermoelectric calculations for the seri...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-09-01
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| Series: | Results in Engineering |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590123025018882 |
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| Summary: | Two-dimensional alkali-metal chalcogenides with direct and indirect band gaps are designed for applications in electronics, optoelectronics, thermoelectrics and spintronics through ab-initio methods. Employing the ab-initio structural, electronic, optical and thermoelectric calculations for the series of dipotassium chalcogenide K2X (X = S, Se, Te) monolayers, intriguing results have been obtained. The computational analysis that involves density functional theory (DFT) was achieved by WIEN2k software. The obtained results reveal that the K2X (X = S, Se, Te) trigonal monolayers are indirect band semiconductors with electronic band gaps of 2.00 eV, 1.95 eV and 2.01 eV. Covering the studied optical features of K2X (X = S, Se, Te) monolayers, the dielectric functions and absorption coefficient have been computed and analysed up to the energy range of 10 eV. These monolayers show broad absorption band in the order of 104 cm-1 in the UV–Vis region and may appear to have applications in optoelectronics. The thermoelectric features as a function of temperature show better thermoelectric performance with inclusiveness of lattice thermal conductivity. AFLOW-PLMF model was deployed for the electronic band gap value predictions. Machine learning algorithms namely Decision Tree Regressor and Gradient Boosting Regressor out-performs the other ML models with least root mean square error (RMSE) and accurate R2 values. The K2Se monolayer shows favourable ZT value than K2S and K2Te making it a desirable one for thermoelectric applications. |
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| ISSN: | 2590-1230 |