K.S. Bharath Shirpi Thasan, C. Poornimadevi, D. John Thiruvadigal
{"title":"取代掺杂和共掺杂磷化硼(BP)单层氢基气体传感第一性原理研究","authors":"K.S. Bharath Shirpi Thasan, C. Poornimadevi, D. John Thiruvadigal","doi":"10.1016/j.cocom.2025.e01091","DOIUrl":null,"url":null,"abstract":"<div><div>Controlling dangerous toxic substances, gases, parasites, and emissions has been an endeavour for scientific organisations to improve human wellness and our surroundings. Sensors based on two-dimensional (2D) materials are very effective and can potentially be used for pollution and health monitoring. This research utilizes Density Functional Theory (DFT) to investigate how doping & co-doping boron phosphide (BP) nanosheets with carbon and silicon influence their surface, aiming to improve structural stability and electronic characteristics. An in-depth examination of electronic and adsorption properties of doped & co-doped BP nanosheets, reveals significant insights through the analysis of Mulliken population, band structure, total density of states, electron difference density, adsorption energy, electron localization function, recovery time etc. To assess the material's stability, we employed perturbation methods alongside formation energy analysis, phonon dynamics and molecular dynamics study. Our findings indicate that the doped & co-doped system has a stronger tendency toward metallic & semiconducting behaviour than the pristine BP nanosheet. The co-doped system exhibits a noticeable redshift and significant alterations in the conduction band due to chemical shifts. Furthermore, the adsorption properties of the doped & co-doped system show enhanced adsorption towards gases than pristine BP due to the inclusion of group III & IV elements. In particular, Si-doped BP for NH<sub>3</sub> adsorbed system electron localization occurs by forming a chemical bond between NH<sub>3</sub> and Si-BP by engaging covalent interactions, indicating a chemisorption reaction, also which shows more adsorption energy of -1.17 eV towards NH<sub>3</sub> with a reasonable recovery time of ‘3s’ at a higher temperature of 473K than other systems, suggesting promising potential contender for advancements in gas-sensing devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01091"},"PeriodicalIF":3.9000,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A first-principles investigation on substitutionally doped & co-doped boron phosphide (BP) monolayer for hydrogen-based gas sensing\",\"authors\":\"K.S. Bharath Shirpi Thasan, C. Poornimadevi, D. John Thiruvadigal\",\"doi\":\"10.1016/j.cocom.2025.e01091\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Controlling dangerous toxic substances, gases, parasites, and emissions has been an endeavour for scientific organisations to improve human wellness and our surroundings. Sensors based on two-dimensional (2D) materials are very effective and can potentially be used for pollution and health monitoring. This research utilizes Density Functional Theory (DFT) to investigate how doping & co-doping boron phosphide (BP) nanosheets with carbon and silicon influence their surface, aiming to improve structural stability and electronic characteristics. An in-depth examination of electronic and adsorption properties of doped & co-doped BP nanosheets, reveals significant insights through the analysis of Mulliken population, band structure, total density of states, electron difference density, adsorption energy, electron localization function, recovery time etc. To assess the material's stability, we employed perturbation methods alongside formation energy analysis, phonon dynamics and molecular dynamics study. Our findings indicate that the doped & co-doped system has a stronger tendency toward metallic & semiconducting behaviour than the pristine BP nanosheet. The co-doped system exhibits a noticeable redshift and significant alterations in the conduction band due to chemical shifts. Furthermore, the adsorption properties of the doped & co-doped system show enhanced adsorption towards gases than pristine BP due to the inclusion of group III & IV elements. In particular, Si-doped BP for NH<sub>3</sub> adsorbed system electron localization occurs by forming a chemical bond between NH<sub>3</sub> and Si-BP by engaging covalent interactions, indicating a chemisorption reaction, also which shows more adsorption energy of -1.17 eV towards NH<sub>3</sub> with a reasonable recovery time of ‘3s’ at a higher temperature of 473K than other systems, suggesting promising potential contender for advancements in gas-sensing devices.</div></div>\",\"PeriodicalId\":46322,\"journal\":{\"name\":\"Computational Condensed Matter\",\"volume\":\"44 \",\"pages\":\"Article e01091\"},\"PeriodicalIF\":3.9000,\"publicationDate\":\"2025-07-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352214325000917\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352214325000917","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
A first-principles investigation on substitutionally doped & co-doped boron phosphide (BP) monolayer for hydrogen-based gas sensing
Controlling dangerous toxic substances, gases, parasites, and emissions has been an endeavour for scientific organisations to improve human wellness and our surroundings. Sensors based on two-dimensional (2D) materials are very effective and can potentially be used for pollution and health monitoring. This research utilizes Density Functional Theory (DFT) to investigate how doping & co-doping boron phosphide (BP) nanosheets with carbon and silicon influence their surface, aiming to improve structural stability and electronic characteristics. An in-depth examination of electronic and adsorption properties of doped & co-doped BP nanosheets, reveals significant insights through the analysis of Mulliken population, band structure, total density of states, electron difference density, adsorption energy, electron localization function, recovery time etc. To assess the material's stability, we employed perturbation methods alongside formation energy analysis, phonon dynamics and molecular dynamics study. Our findings indicate that the doped & co-doped system has a stronger tendency toward metallic & semiconducting behaviour than the pristine BP nanosheet. The co-doped system exhibits a noticeable redshift and significant alterations in the conduction band due to chemical shifts. Furthermore, the adsorption properties of the doped & co-doped system show enhanced adsorption towards gases than pristine BP due to the inclusion of group III & IV elements. In particular, Si-doped BP for NH3 adsorbed system electron localization occurs by forming a chemical bond between NH3 and Si-BP by engaging covalent interactions, indicating a chemisorption reaction, also which shows more adsorption energy of -1.17 eV towards NH3 with a reasonable recovery time of ‘3s’ at a higher temperature of 473K than other systems, suggesting promising potential contender for advancements in gas-sensing devices.