Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation
In this paper, we have presented a computational study on the crystal structures, electronic, and optical properties of the titanyl phosphate family (ATiOPO _4 , where A = H, Li, Na, K, Rb, Fr, NH _4 and Ag). The lattice parameters and bandgaps were calculated with the Perdew-Burke-Ernzerhof (PBE),...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab8338 |
| _version_ | 1797746473562013696 |
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| author | Mohamed K Abdel-Sattar Mohamed Taha |
| author_facet | Mohamed K Abdel-Sattar Mohamed Taha |
| author_sort | Mohamed K Abdel-Sattar |
| collection | DOAJ |
| description | In this paper, we have presented a computational study on the crystal structures, electronic, and optical properties of the titanyl phosphate family (ATiOPO _4 , where A = H, Li, Na, K, Rb, Fr, NH _4 and Ag). The lattice parameters and bandgaps were calculated with the Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), Perdew Wang (PW91), Wu-Cohen (WC), and Perdew-Burke-Ernzerhof for solids (PBEsol) non-local functionals of the generalized gradient approximations (GAA). The PBEsol functional provided better results and closer to the experimental data of the ATiOPO _4 compounds; and thus, this method was used to analyze the band structures, density of states, and optical properties. A comparison between the optical properties (dielectric function, refractive index, absorption coefficient, reflectivity, electron energy loss spectrum, and photoconductivity) of ATiOPO _4 compounds were discussed. The potentials of valance band and conduction band edges were calculated and used to investigate the protentional applications of the ATiOPO _4 materials in water splitting, CO _2 reduction, and photo-degradation processes. The results obtained in our investigations show that many of the investigated ATiOPO _4 semiconductors could be used as effective photocatalysts in these photocatalytic reactions. |
| first_indexed | 2024-03-12T15:38:14Z |
| format | Article |
| id | doaj.art-6926b2871f684416b0fd245bf2a74f92 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:38:14Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-6926b2871f684416b0fd245bf2a74f922023-08-09T16:08:02ZengIOP PublishingMaterials Research Express2053-15912020-01-017404590110.1088/2053-1591/ab8338Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradationMohamed K Abdel-Sattar0Mohamed Taha1https://orcid.org/0000-0002-5367-2009Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences, Beni-Suef University , Beni-Suef, EgyptMaterials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences, Beni-Suef University , Beni-Suef, EgyptIn this paper, we have presented a computational study on the crystal structures, electronic, and optical properties of the titanyl phosphate family (ATiOPO _4 , where A = H, Li, Na, K, Rb, Fr, NH _4 and Ag). The lattice parameters and bandgaps were calculated with the Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), Perdew Wang (PW91), Wu-Cohen (WC), and Perdew-Burke-Ernzerhof for solids (PBEsol) non-local functionals of the generalized gradient approximations (GAA). The PBEsol functional provided better results and closer to the experimental data of the ATiOPO _4 compounds; and thus, this method was used to analyze the band structures, density of states, and optical properties. A comparison between the optical properties (dielectric function, refractive index, absorption coefficient, reflectivity, electron energy loss spectrum, and photoconductivity) of ATiOPO _4 compounds were discussed. The potentials of valance band and conduction band edges were calculated and used to investigate the protentional applications of the ATiOPO _4 materials in water splitting, CO _2 reduction, and photo-degradation processes. The results obtained in our investigations show that many of the investigated ATiOPO _4 semiconductors could be used as effective photocatalysts in these photocatalytic reactions.https://doi.org/10.1088/2053-1591/ab8338ab-initio calculationstitanyl phosphate familyoptoelectronic propertieswater splittingCO2 reduction |
| spellingShingle | Mohamed K Abdel-Sattar Mohamed Taha Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation Materials Research Express ab-initio calculations titanyl phosphate family optoelectronic properties water splitting CO2 reduction |
| title | Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation |
| title_full | Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation |
| title_fullStr | Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation |
| title_full_unstemmed | Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation |
| title_short | Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation |
| title_sort | electronic structures and optoelectronic properties of atiopo4 a h li na k rb cs fr nh4 ag compounds and their applications in water splitting co2 reduction and photo degradation |
| topic | ab-initio calculations titanyl phosphate family optoelectronic properties water splitting CO2 reduction |
| url | https://doi.org/10.1088/2053-1591/ab8338 |
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