The coexistence of high piezoelectricity and superior optical absorption in Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) monolayers

Bismuth chalcogenide and its derivatives have been attracting attention in various fields as semiconductors or topological insulators. Inspired by the high piezoelectric properties of Janus Bi2TeSeS monolayer and the excellent optical absorption properties of the Bi2X3 (X = Te, Se, S) monolayers, we...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2024-01, Vol.26 (5), p.4629-4642
Hauptverfasser: Shu-Hao Cao, Zhang, Tian, Hua-Yun Geng, Xiang-Rong, Chen
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Zhang, Tian
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Xiang-Rong, Chen
description Bismuth chalcogenide and its derivatives have been attracting attention in various fields as semiconductors or topological insulators. Inspired by the high piezoelectric properties of Janus Bi2TeSeS monolayer and the excellent optical absorption properties of the Bi2X3 (X = Te, Se, S) monolayers, we theoretically predicted four new-type two-dimensional (2D) monolayers Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) using the first principles combined with density functional theory (DFT). The thermal, dynamic, and mechanical stabilities of Janus Bi2X2Y monolayers were confirmed based on ab initio molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constants calculations. Their elastic properties, band structures, piezoelectric, and optical properties were systematically investigated. It was found that Janus Bi2X2Y monolayers have a typical Mexican hat-shaped valence band edge structure and, therefore, have a ring-shaped flat band edge, which results in their indirect band gaps. The results show that Janus Bi2X2Y monolayers are semiconductors with moderate band gaps (0.62–0.98 eV at the HSE + SOC level). After considering the electron–phonon renormalization (EPR), the band gaps are reduced by less than 5% at 0 K under the zero-point renormalization (ZPR) and further reduced by approximately 10% at 300 K. Besides, Janus Bi2X2Y monolayers also exhibit excellent optical absorption properties in the blue-UV light region, with the peak values at the order of 8 × 105 cm−1. Particularly, the Janus Bi2Te2S monolayer was found to exhibit a piezoelectric strain coefficient d11 of up to 20.30 pm V−1, which is higher than that of most of the 2D materials. Our results indicate that Janus Bi2X2Y monolayers could be promising candidates in solar cells, optical absorption, and optoelectronic devices; especially, a Janus Bi2Te2S monolayer can also be an excellent piezoelectric material with great prospects in the fields of mechanical and electrical energy conversion.
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Inspired by the high piezoelectric properties of Janus Bi2TeSeS monolayer and the excellent optical absorption properties of the Bi2X3 (X = Te, Se, S) monolayers, we theoretically predicted four new-type two-dimensional (2D) monolayers Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) using the first principles combined with density functional theory (DFT). The thermal, dynamic, and mechanical stabilities of Janus Bi2X2Y monolayers were confirmed based on ab initio molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constants calculations. Their elastic properties, band structures, piezoelectric, and optical properties were systematically investigated. It was found that Janus Bi2X2Y monolayers have a typical Mexican hat-shaped valence band edge structure and, therefore, have a ring-shaped flat band edge, which results in their indirect band gaps. The results show that Janus Bi2X2Y monolayers are semiconductors with moderate band gaps (0.62–0.98 eV at the HSE + SOC level). After considering the electron–phonon renormalization (EPR), the band gaps are reduced by less than 5% at 0 K under the zero-point renormalization (ZPR) and further reduced by approximately 10% at 300 K. Besides, Janus Bi2X2Y monolayers also exhibit excellent optical absorption properties in the blue-UV light region, with the peak values at the order of 8 × 105 cm−1. Particularly, the Janus Bi2Te2S monolayer was found to exhibit a piezoelectric strain coefficient d11 of up to 20.30 pm V−1, which is higher than that of most of the 2D materials. 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After considering the electron–phonon renormalization (EPR), the band gaps are reduced by less than 5% at 0 K under the zero-point renormalization (ZPR) and further reduced by approximately 10% at 300 K. Besides, Janus Bi2X2Y monolayers also exhibit excellent optical absorption properties in the blue-UV light region, with the peak values at the order of 8 × 105 cm−1. Particularly, the Janus Bi2Te2S monolayer was found to exhibit a piezoelectric strain coefficient d11 of up to 20.30 pm V−1, which is higher than that of most of the 2D materials. 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Inspired by the high piezoelectric properties of Janus Bi2TeSeS monolayer and the excellent optical absorption properties of the Bi2X3 (X = Te, Se, S) monolayers, we theoretically predicted four new-type two-dimensional (2D) monolayers Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) using the first principles combined with density functional theory (DFT). The thermal, dynamic, and mechanical stabilities of Janus Bi2X2Y monolayers were confirmed based on ab initio molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constants calculations. Their elastic properties, band structures, piezoelectric, and optical properties were systematically investigated. It was found that Janus Bi2X2Y monolayers have a typical Mexican hat-shaped valence band edge structure and, therefore, have a ring-shaped flat band edge, which results in their indirect band gaps. The results show that Janus Bi2X2Y monolayers are semiconductors with moderate band gaps (0.62–0.98 eV at the HSE + SOC level). After considering the electron–phonon renormalization (EPR), the band gaps are reduced by less than 5% at 0 K under the zero-point renormalization (ZPR) and further reduced by approximately 10% at 300 K. Besides, Janus Bi2X2Y monolayers also exhibit excellent optical absorption properties in the blue-UV light region, with the peak values at the order of 8 × 105 cm−1. Particularly, the Janus Bi2Te2S monolayer was found to exhibit a piezoelectric strain coefficient d11 of up to 20.30 pm V−1, which is higher than that of most of the 2D materials. Our results indicate that Janus Bi2X2Y monolayers could be promising candidates in solar cells, optical absorption, and optoelectronic devices; especially, a Janus Bi2Te2S monolayer can also be an excellent piezoelectric material with great prospects in the fields of mechanical and electrical energy conversion.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d3cp05514k</doi><tpages>14</tpages></addata></record>
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source Royal Society Of Chemistry Journals; Alma/SFX Local Collection
subjects Absorption
Bismuth
Density functional theory
Elastic properties
Energy conversion
Energy gap
First principles
Mathematical analysis
Molecular dynamics
Monolayers
Optical properties
Optoelectronic devices
Phonons
Photovoltaic cells
Piezoelectricity
Selenium
Semiconductors
Solar cells
Tellurium
Topological insulators
Two dimensional materials
Ultraviolet radiation
Valence band
title The coexistence of high piezoelectricity and superior optical absorption in Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) monolayers
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