Warood Kream Alaarage , Kasim Kadhim Alasedi , Abbas H. Abo Nasria , Tamadhur Alaa Hussein , Rajaa R. Abbas , Hayder H. Hussain
{"title":"单层 InP 的 DFT 研究：具有吸附和光学响应的有效有毒气体传感器","authors":"Warood Kream Alaarage , Kasim Kadhim Alasedi , Abbas H. Abo Nasria , Tamadhur Alaa Hussein , Rajaa R. Abbas , Hayder H. Hussain","doi":"10.1016/j.comptc.2024.114897","DOIUrl":null,"url":null,"abstract":"<div><div>An examination was conducted on the electronic and optical characteristics of gas (H<sub>2</sub>S, CO<sub>2</sub>, CO, SO<sub>2</sub>, and SO) adsorption on a monolayer of InP using first-principles calculations based on DFT. To identify the optimal and most sensitive adsorption site for the adsorbed gases, four initial adsorption sites were selected. Various aspects such as adsorption distance, charge densities, and adsorption energy were analyzed across different types of adsorption to determine the most favorable adsorption configurations. Our research indicates that InP monolayers can chemically adsorb CO<sub>2</sub>, CO, SO<sub>2</sub>, and SO, forming new bonds with these gas molecules. Furthermore, H<sub>2</sub>S can be physically absorbed onto InP with a high level of adsorption energy. The optical findings reveal that the presence of gas molecules alters the conductivity and optical properties of the InP monolayer, especially noticeable in the UV range. InP emerges as a suitable material for detecting CO<sub>2</sub>, CO, SO<sub>2</sub>, and SO due to its distinct characteristics.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114897"},"PeriodicalIF":3.0000,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A DFT investigation of monolayer InP: Effective toxic gas sensor with adsorption and optical response\",\"authors\":\"Warood Kream Alaarage , Kasim Kadhim Alasedi , Abbas H. Abo Nasria , Tamadhur Alaa Hussein , Rajaa R. Abbas , Hayder H. Hussain\",\"doi\":\"10.1016/j.comptc.2024.114897\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>An examination was conducted on the electronic and optical characteristics of gas (H<sub>2</sub>S, CO<sub>2</sub>, CO, SO<sub>2</sub>, and SO) adsorption on a monolayer of InP using first-principles calculations based on DFT. To identify the optimal and most sensitive adsorption site for the adsorbed gases, four initial adsorption sites were selected. Various aspects such as adsorption distance, charge densities, and adsorption energy were analyzed across different types of adsorption to determine the most favorable adsorption configurations. Our research indicates that InP monolayers can chemically adsorb CO<sub>2</sub>, CO, SO<sub>2</sub>, and SO, forming new bonds with these gas molecules. Furthermore, H<sub>2</sub>S can be physically absorbed onto InP with a high level of adsorption energy. The optical findings reveal that the presence of gas molecules alters the conductivity and optical properties of the InP monolayer, especially noticeable in the UV range. InP emerges as a suitable material for detecting CO<sub>2</sub>, CO, SO<sub>2</sub>, and SO due to its distinct characteristics.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1241 \",\"pages\":\"Article 114897\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-09-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24004365\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004365","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
A DFT investigation of monolayer InP: Effective toxic gas sensor with adsorption and optical response
An examination was conducted on the electronic and optical characteristics of gas (H2S, CO2, CO, SO2, and SO) adsorption on a monolayer of InP using first-principles calculations based on DFT. To identify the optimal and most sensitive adsorption site for the adsorbed gases, four initial adsorption sites were selected. Various aspects such as adsorption distance, charge densities, and adsorption energy were analyzed across different types of adsorption to determine the most favorable adsorption configurations. Our research indicates that InP monolayers can chemically adsorb CO2, CO, SO2, and SO, forming new bonds with these gas molecules. Furthermore, H2S can be physically absorbed onto InP with a high level of adsorption energy. The optical findings reveal that the presence of gas molecules alters the conductivity and optical properties of the InP monolayer, especially noticeable in the UV range. InP emerges as a suitable material for detecting CO2, CO, SO2, and SO due to its distinct characteristics.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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