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Phosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study

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Date
2021
Author
Zuluaga-Hernandez E.A
Mora-Ramos M.E
Correa J.D
Flórez E.

Citación

       
TY - GEN T1 - Phosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study Y1 - 2021 UR - http://hdl.handle.net/11407/7535 PB - IOP Publishing Ltd AB - A systematic study of the adsorption of several harmful gases (CO2, NO, SO2, NH3 y H2S) onto black phosphorene and three different black phosphorene oxides (BPO) is carried out through density functional theory calculations. In general, it is shown that BPOs are more suitable adsorbents than pure black phosphorene. Smaller values of adsorption energy correspond to CO2 molecules, whilst those exhibiting larger ones are NH3, H2S, NO y SO2. It is found that SO2 shows the greater difference in electronic charge transfer as well as the longer time of recovery among all species, being an electron acceptor molecule. Besides, it is revealed that physisorption induces changes of different order in the electronic, magnetic and optical responses of phosphorene systems involved. Greater changes in the electronic structure are produced in the case of NO adsorption. In that case, semiconductor nature and magnetization features of black phosphorene band structure become significantly modified. Moreover, a notorious effect of an externally applied electric field on the molecule adsorption onto BPOs has been detected. In accordance, adsorption energy changes with the applied electric field direction, in such a way that the higher value is favored through an upwards-directed orientation of NO y SO2 adsorbates. Results presented could help to enhancing the understanding of BPOs as possible candidates for applications in gas sensing. © 2021 IOP Publishing Ltd. ER - @misc{11407_7535, author = {}, title = {Phosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study}, year = {2021}, abstract = {A systematic study of the adsorption of several harmful gases (CO2, NO, SO2, NH3 y H2S) onto black phosphorene and three different black phosphorene oxides (BPO) is carried out through density functional theory calculations. In general, it is shown that BPOs are more suitable adsorbents than pure black phosphorene. Smaller values of adsorption energy correspond to CO2 molecules, whilst those exhibiting larger ones are NH3, H2S, NO y SO2. It is found that SO2 shows the greater difference in electronic charge transfer as well as the longer time of recovery among all species, being an electron acceptor molecule. Besides, it is revealed that physisorption induces changes of different order in the electronic, magnetic and optical responses of phosphorene systems involved. Greater changes in the electronic structure are produced in the case of NO adsorption. In that case, semiconductor nature and magnetization features of black phosphorene band structure become significantly modified. Moreover, a notorious effect of an externally applied electric field on the molecule adsorption onto BPOs has been detected. In accordance, adsorption energy changes with the applied electric field direction, in such a way that the higher value is favored through an upwards-directed orientation of NO y SO2 adsorbates. Results presented could help to enhancing the understanding of BPOs as possible candidates for applications in gas sensing. © 2021 IOP Publishing Ltd.}, url = {http://hdl.handle.net/11407/7535} }RT Generic T1 Phosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study YR 2021 LK http://hdl.handle.net/11407/7535 PB IOP Publishing Ltd AB A systematic study of the adsorption of several harmful gases (CO2, NO, SO2, NH3 y H2S) onto black phosphorene and three different black phosphorene oxides (BPO) is carried out through density functional theory calculations. In general, it is shown that BPOs are more suitable adsorbents than pure black phosphorene. Smaller values of adsorption energy correspond to CO2 molecules, whilst those exhibiting larger ones are NH3, H2S, NO y SO2. It is found that SO2 shows the greater difference in electronic charge transfer as well as the longer time of recovery among all species, being an electron acceptor molecule. Besides, it is revealed that physisorption induces changes of different order in the electronic, magnetic and optical responses of phosphorene systems involved. Greater changes in the electronic structure are produced in the case of NO adsorption. In that case, semiconductor nature and magnetization features of black phosphorene band structure become significantly modified. Moreover, a notorious effect of an externally applied electric field on the molecule adsorption onto BPOs has been detected. In accordance, adsorption energy changes with the applied electric field direction, in such a way that the higher value is favored through an upwards-directed orientation of NO y SO2 adsorbates. Results presented could help to enhancing the understanding of BPOs as possible candidates for applications in gas sensing. © 2021 IOP Publishing Ltd. OL Spanish (121)
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Abstract
A systematic study of the adsorption of several harmful gases (CO2, NO, SO2, NH3 y H2S) onto black phosphorene and three different black phosphorene oxides (BPO) is carried out through density functional theory calculations. In general, it is shown that BPOs are more suitable adsorbents than pure black phosphorene. Smaller values of adsorption energy correspond to CO2 molecules, whilst those exhibiting larger ones are NH3, H2S, NO y SO2. It is found that SO2 shows the greater difference in electronic charge transfer as well as the longer time of recovery among all species, being an electron acceptor molecule. Besides, it is revealed that physisorption induces changes of different order in the electronic, magnetic and optical responses of phosphorene systems involved. Greater changes in the electronic structure are produced in the case of NO adsorption. In that case, semiconductor nature and magnetization features of black phosphorene band structure become significantly modified. Moreover, a notorious effect of an externally applied electric field on the molecule adsorption onto BPOs has been detected. In accordance, adsorption energy changes with the applied electric field direction, in such a way that the higher value is favored through an upwards-directed orientation of NO y SO2 adsorbates. Results presented could help to enhancing the understanding of BPOs as possible candidates for applications in gas sensing. © 2021 IOP Publishing Ltd.
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http://hdl.handle.net/11407/7535
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