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 |
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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. |
doi_str_mv | 10.1039/d3cp05514k |
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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.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d3cp05514k</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>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</subject><ispartof>Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.4629-4642</ispartof><rights>Copyright Royal Society of Chemistry 2024</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27929,27930</link.rule.ids></links><search><creatorcontrib>Shu-Hao Cao</creatorcontrib><creatorcontrib>Zhang, Tian</creatorcontrib><creatorcontrib>Hua-Yun Geng</creatorcontrib><creatorcontrib>Xiang-Rong, Chen</creatorcontrib><title>The coexistence of high piezoelectricity and superior optical absorption in Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) monolayers</title><title>Physical chemistry chemical physics : PCCP</title><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.</description><subject>Absorption</subject><subject>Bismuth</subject><subject>Density functional theory</subject><subject>Elastic properties</subject><subject>Energy conversion</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Mathematical analysis</subject><subject>Molecular dynamics</subject><subject>Monolayers</subject><subject>Optical properties</subject><subject>Optoelectronic devices</subject><subject>Phonons</subject><subject>Photovoltaic cells</subject><subject>Piezoelectricity</subject><subject>Selenium</subject><subject>Semiconductors</subject><subject>Solar cells</subject><subject>Tellurium</subject><subject>Topological insulators</subject><subject>Two dimensional materials</subject><subject>Ultraviolet radiation</subject><subject>Valence band</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNpdj0tLw0AUhQdRsFY3_oILbioYnXcaxIUWnxRc2EW7KpPJjZ2azsRMAtaNf92A4sLF5XyLj8O5hBwzes6oyC4KYWuqFJNvO2TApBZJRsdy949TvU8OYlxTSpliYkC-ZisEG_DDxRa9RQglrNzrCmqHnwErtG3jrGu3YHwBsauxcaGBULfOmgpMHkPTc_DgPDwZ30W4cXzOFzCawxXM8Axe8BIWf9zfKWyCD5XZYhMPyV5pqohHvzkks7vb2eQhmT7fP06up0nNmW4TO9Y5V6XNisIKK2kpbZ7SXBdjq43M-4-tkYoZZtBQbXNRFkpmZcZzyrUqxJCMfmrrJrx3GNvlxkWLVWU8hi4uecZSpQRNZa-e_FPXoWt8P663OGUpFUKLbwDabPU</recordid><startdate>20240131</startdate><enddate>20240131</enddate><creator>Shu-Hao Cao</creator><creator>Zhang, Tian</creator><creator>Hua-Yun Geng</creator><creator>Xiang-Rong, Chen</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20240131</creationdate><title>The coexistence of high piezoelectricity and superior optical absorption in Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) monolayers</title><author>Shu-Hao Cao ; Zhang, Tian ; Hua-Yun Geng ; Xiang-Rong, Chen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p216t-c86b25fc9ddc3c40f4cb70b6d8c6a4b551ca451a1aea06cb3fd549f92b0265d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Absorption</topic><topic>Bismuth</topic><topic>Density functional theory</topic><topic>Elastic properties</topic><topic>Energy conversion</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Mathematical analysis</topic><topic>Molecular dynamics</topic><topic>Monolayers</topic><topic>Optical properties</topic><topic>Optoelectronic devices</topic><topic>Phonons</topic><topic>Photovoltaic cells</topic><topic>Piezoelectricity</topic><topic>Selenium</topic><topic>Semiconductors</topic><topic>Solar cells</topic><topic>Tellurium</topic><topic>Topological insulators</topic><topic>Two dimensional materials</topic><topic>Ultraviolet radiation</topic><topic>Valence band</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shu-Hao Cao</creatorcontrib><creatorcontrib>Zhang, Tian</creatorcontrib><creatorcontrib>Hua-Yun Geng</creatorcontrib><creatorcontrib>Xiang-Rong, Chen</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shu-Hao Cao</au><au>Zhang, Tian</au><au>Hua-Yun Geng</au><au>Xiang-Rong, Chen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The coexistence of high piezoelectricity and superior optical absorption in Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) monolayers</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2024-01-31</date><risdate>2024</risdate><volume>26</volume><issue>5</issue><spage>4629</spage><epage>4642</epage><pages>4629-4642</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>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.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d3cp05514k</doi><tpages>14</tpages></addata></record> |
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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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