Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics
Transition metal chalcogenides (TMCs) have gained worldwide interest owing to their outstanding renewable energy conversion capability. However, the poor mechanical flexibility of most existing TMCs limits their practical commercial applications. Herein, triggered by the recent and imperative synthe...
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American Chemical Society
2021
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my.ums.eprints.331462022-07-12T13:07:33Z https://eprints.ums.edu.my/id/eprint/33146/ Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics Hui, Yee Robin Chang Jiang, Junke Heng, Yen Khong Ismail Saad Soo, See Chai Mohd Muzamir Mahat Tao, Shuxia TJ807-830 Renewable energy sources Transition metal chalcogenides (TMCs) have gained worldwide interest owing to their outstanding renewable energy conversion capability. However, the poor mechanical flexibility of most existing TMCs limits their practical commercial applications. Herein, triggered by the recent and imperative synthesis of highly ductile α-Ag2S, an effective approach based on evolutionary algorithm and ab initio total-energy calculations for determining stable, ductile phases of bulk and two-dimensional AgxSe1–x and AgxTe1–x compounds was implemented. The calculations correctly reproduced the global minimum bulk stoichiometric P212121-Ag8Se4 and P21/c-Ag8Te4 structures. Recently reported metastable AgTe3 was also revealed but it lacks dynamical stability. Further single-layered screening unveiled two new monolayer P4/nmm-Ag4Se2 and C2–Ag8Te4 phases. Orthorhombic Ag8Se4 crystalline has a narrow, direct band gap of 0.26 eV that increases to 2.68 eV when transforms to tetragonal Ag4Se2 monolayer. Interestingly, metallic P21/c-Ag8Te4 changes to semiconductor when thinned down to monolayer, exhibiting a band gap of 1.60 eV. Present findings confirm their strong stability from mechanical and thermodynamic aspects, with reasonable Vickers hardness, bone-like Young’s modulus (E) and high machinability observed in bulk phases. Detailed analysis of the dielectric functions ε(ω), absorption coefficient α(ω), power conversion efficiency (PCE) and refractive index n(ω) of monolayers are reported for the first time. Fine theoretical PCE (SLME method ∼11–28%), relatively high n(0) (1.59–1.93), and sizable α(ω) (104–105 cm–1) that spans the infrared to visible regions indicate their prospects in optoelectronics and photoluminescence applications. Effective strategies to improve the temperature dependent power factor (PF) and figure of merit (ZT) are illustrated, including optimizing the carrier concentration. With decreasing thickness, ZT of p-doped Ag–Se was found to rise from approximately 0.15–0.90 at 300 K, leading to a record high theoretical conversion efficiency of ∼12.0%. The results presented foreshadow their potential application in a hybrid device that combines the photovoltaic and thermoelectric technologies. American Chemical Society 2021 Article PeerReviewed text en https://eprints.ums.edu.my/id/eprint/33146/1/Stretchable%20AgX%20%28X%20%3D%20Se%2C%20Te%29%20for%20Efficient%20Thermoelectrics%20and%20Photovoltaics%20_ABSTRACT.pdf Hui, Yee Robin Chang and Jiang, Junke and Heng, Yen Khong and Ismail Saad and Soo, See Chai and Mohd Muzamir Mahat and Tao, Shuxia (2021) Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics. ACS applied materials & interfaces, 13. pp. 25121-25136. ISSN 1944-8244 (P-ISSN) , 1944-8252 (E-ISSN) https://pubs.acs.org/doi/10.1021/acsami.1c04759 https://doi.org/10.1021/acsami.1c04759 |
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TJ807-830 Renewable energy sources Hui, Yee Robin Chang Jiang, Junke Heng, Yen Khong Ismail Saad Soo, See Chai Mohd Muzamir Mahat Tao, Shuxia Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics |
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Transition metal chalcogenides (TMCs) have gained worldwide interest owing to their outstanding renewable energy conversion capability. However, the poor mechanical flexibility of most existing TMCs limits their practical commercial applications. Herein, triggered by the recent and imperative synthesis of highly ductile α-Ag2S, an effective approach based on evolutionary algorithm and ab initio total-energy calculations for determining stable, ductile phases of bulk and two-dimensional AgxSe1–x and AgxTe1–x compounds was implemented. The calculations correctly reproduced the global minimum bulk stoichiometric P212121-Ag8Se4 and P21/c-Ag8Te4 structures. Recently reported metastable AgTe3 was also revealed but it lacks dynamical stability. Further single-layered screening unveiled two new monolayer P4/nmm-Ag4Se2 and C2–Ag8Te4 phases. Orthorhombic Ag8Se4 crystalline has a narrow, direct band gap of 0.26 eV that increases to 2.68 eV when transforms to tetragonal Ag4Se2 monolayer. Interestingly, metallic P21/c-Ag8Te4 changes to semiconductor when thinned down to monolayer, exhibiting a band gap of 1.60 eV. Present findings confirm their strong stability from mechanical and thermodynamic aspects, with reasonable Vickers hardness, bone-like Young’s modulus (E) and high machinability observed in bulk phases. Detailed analysis of the dielectric functions ε(ω), absorption coefficient α(ω), power conversion efficiency (PCE) and refractive index n(ω) of monolayers are reported for the first time. Fine theoretical PCE (SLME method ∼11–28%), relatively high n(0) (1.59–1.93), and sizable α(ω) (104–105 cm–1) that spans the infrared to visible regions indicate their prospects in optoelectronics and photoluminescence applications. Effective strategies to improve the temperature dependent power factor (PF) and figure of merit (ZT) are illustrated, including optimizing the carrier concentration. With decreasing thickness, ZT of p-doped Ag–Se was found to rise from approximately 0.15–0.90 at 300 K, leading to a record high theoretical conversion efficiency of ∼12.0%. The results presented foreshadow their potential application in a hybrid device that combines the photovoltaic and thermoelectric technologies. |
format |
Article |
author |
Hui, Yee Robin Chang Jiang, Junke Heng, Yen Khong Ismail Saad Soo, See Chai Mohd Muzamir Mahat Tao, Shuxia |
author_facet |
Hui, Yee Robin Chang Jiang, Junke Heng, Yen Khong Ismail Saad Soo, See Chai Mohd Muzamir Mahat Tao, Shuxia |
author_sort |
Hui, Yee Robin Chang |
title |
Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics |
title_short |
Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics |
title_full |
Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics |
title_fullStr |
Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics |
title_full_unstemmed |
Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics |
title_sort |
stretchable agx (x = se, te) for efficient thermoelectrics and photovoltaics |
publisher |
American Chemical Society |
publishDate |
2021 |
url |
https://eprints.ums.edu.my/id/eprint/33146/1/Stretchable%20AgX%20%28X%20%3D%20Se%2C%20Te%29%20for%20Efficient%20Thermoelectrics%20and%20Photovoltaics%20_ABSTRACT.pdf https://eprints.ums.edu.my/id/eprint/33146/ https://pubs.acs.org/doi/10.1021/acsami.1c04759 https://doi.org/10.1021/acsami.1c04759 |
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1760231124161789952 |
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13.160551 |