The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine B 3 O 3 semiconducting layer for potential application in dye-sensitized solar cells. Adsorption of dye molecules on different positions of the B 3 O 3 nanosheet leads to the formation of the complexes with favorable adsorption energy in the range of -0.25 to -1.48 eV and the 50 to 57% percentage of change in band gap energy of the monolayer. The dye molecule is adsorbed in two forms on the B 3 O 3 surface, the complexes of the trans-isomer with a more negative adsorption energy of -1.48 eV being more stable than -1.41 eV of the cis-isomer complexes. By the adsorption of dye molecules on the pristine B 3 O 3 surface, the electronic properties of the surface change a lot, which in this work can be proved with the percentage of the changes in the gap energy of more than 50%. The present study results show that the studied substrate may be suitable for application in dye-sensitized solar cells via pairing with a desired dye molecule.
{"title":"A periodic DFT study on superior adsorption of an azo dye over B3O3 monolayer","authors":"Rezvan Rahimi, M. Solimannejad","doi":"10.52547/cnj.1.1.26","DOIUrl":"https://doi.org/10.52547/cnj.1.1.26","url":null,"abstract":"The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine B 3 O 3 semiconducting layer for potential application in dye-sensitized solar cells. Adsorption of dye molecules on different positions of the B 3 O 3 nanosheet leads to the formation of the complexes with favorable adsorption energy in the range of -0.25 to -1.48 eV and the 50 to 57% percentage of change in band gap energy of the monolayer. The dye molecule is adsorbed in two forms on the B 3 O 3 surface, the complexes of the trans-isomer with a more negative adsorption energy of -1.48 eV being more stable than -1.41 eV of the cis-isomer complexes. By the adsorption of dye molecules on the pristine B 3 O 3 surface, the electronic properties of the surface change a lot, which in this work can be proved with the percentage of the changes in the gap energy of more than 50%. The present study results show that the studied substrate may be suitable for application in dye-sensitized solar cells via pairing with a desired dye molecule.","PeriodicalId":325688,"journal":{"name":"Colloid & Nanoscience Journal","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115883189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Experimental investigation of viscosity and thermal conductivity of ethylene glycol/water nanofluid containing low volume concentration of CuO nanoparticles, MWCNT and their mixture","authors":"H. Saydi, Pedram Boor boor, M. Piltan","doi":"10.52547/cnj.1.1.7","DOIUrl":"https://doi.org/10.52547/cnj.1.1.7","url":null,"abstract":"","PeriodicalId":325688,"journal":{"name":"Colloid & Nanoscience Journal","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127518673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Seidypoor, S. Bandehali, M. Ebrahimi, H. Solhi, E. Joudaki, S. Hosseini
{"title":"Fabrication of layer-by-layer ion exchange membrane by applying PDA-POSS nanocomposite onto heterogeneous cationic substrate for water treatment","authors":"A. Seidypoor, S. Bandehali, M. Ebrahimi, H. Solhi, E. Joudaki, S. Hosseini","doi":"10.52547/cnj.1.1.51","DOIUrl":"https://doi.org/10.52547/cnj.1.1.51","url":null,"abstract":"","PeriodicalId":325688,"journal":{"name":"Colloid & Nanoscience Journal","volume":"780 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133154302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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