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Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions

[Image: see text] In recent years, both chitosan and ZnO nanostructures have been identified as potential antibacterial substances; however, the potential applications of chitosan adsorbed on ZnO nanowires have not been explored and could offer exciting new perspectives for both materials, for examp...

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Autores principales: Thirumuruganandham, Saravana Prakash, Cuevas Figueroa, José Luis, Baños, Alejandro Trejo, Mowbray, Duncan John, Terencio, Thibault, Martinez, Miguel Ojeda
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850742/
https://www.ncbi.nlm.nih.gov/pubmed/36687030
http://dx.doi.org/10.1021/acsomega.2c06740
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author Thirumuruganandham, Saravana Prakash
Cuevas Figueroa, José Luis
Baños, Alejandro Trejo
Mowbray, Duncan John
Terencio, Thibault
Martinez, Miguel Ojeda
author_facet Thirumuruganandham, Saravana Prakash
Cuevas Figueroa, José Luis
Baños, Alejandro Trejo
Mowbray, Duncan John
Terencio, Thibault
Martinez, Miguel Ojeda
author_sort Thirumuruganandham, Saravana Prakash
collection PubMed
description [Image: see text] In recent years, both chitosan and ZnO nanostructures have been identified as potential antibacterial substances; however, the potential applications of chitosan adsorbed on ZnO nanowires have not been explored and could offer exciting new perspectives for both materials, for example, in biocompatible electronic circuits. In this work, we investigate the effect of chitosan on the electronic properties of triangular ZnO nanowires (ZnO NWs) from a theoretical perspective. All calculations were performed using density functional theory within the generalized gradient approximation. We considered six different positions of the chitosan molecule (CS) on the nanowire surface. We varied the amine position of CS, viewing it parallel, perpendicular, and at a 45° angle with respect to the NW axis. Our results show that all configurations are chemically stable; moreover, the interaction of the NW surface with the OH radical of CS creates flat states within the band gap energy of the ZnO NWs that might resemble p-doping. In addition, these states induce changes in the band gap energy of the ZnO NWs. All NWs show high chemical stability regardless of the CS position; hence, the adsorption results of all NW assemblies appear to be chemically favorable.
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spelling pubmed-98507422023-01-20 Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions Thirumuruganandham, Saravana Prakash Cuevas Figueroa, José Luis Baños, Alejandro Trejo Mowbray, Duncan John Terencio, Thibault Martinez, Miguel Ojeda ACS Omega [Image: see text] In recent years, both chitosan and ZnO nanostructures have been identified as potential antibacterial substances; however, the potential applications of chitosan adsorbed on ZnO nanowires have not been explored and could offer exciting new perspectives for both materials, for example, in biocompatible electronic circuits. In this work, we investigate the effect of chitosan on the electronic properties of triangular ZnO nanowires (ZnO NWs) from a theoretical perspective. All calculations were performed using density functional theory within the generalized gradient approximation. We considered six different positions of the chitosan molecule (CS) on the nanowire surface. We varied the amine position of CS, viewing it parallel, perpendicular, and at a 45° angle with respect to the NW axis. Our results show that all configurations are chemically stable; moreover, the interaction of the NW surface with the OH radical of CS creates flat states within the band gap energy of the ZnO NWs that might resemble p-doping. In addition, these states induce changes in the band gap energy of the ZnO NWs. All NWs show high chemical stability regardless of the CS position; hence, the adsorption results of all NW assemblies appear to be chemically favorable. American Chemical Society 2022-12-30 /pmc/articles/PMC9850742/ /pubmed/36687030 http://dx.doi.org/10.1021/acsomega.2c06740 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Thirumuruganandham, Saravana Prakash
Cuevas Figueroa, José Luis
Baños, Alejandro Trejo
Mowbray, Duncan John
Terencio, Thibault
Martinez, Miguel Ojeda
Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
title Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
title_full Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
title_fullStr Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
title_full_unstemmed Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
title_short Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
title_sort ab initio calculations of chitosan effects on the electronic properties of unpassivated triangular zno nanowires oriented along [0001] directions
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850742/
https://www.ncbi.nlm.nih.gov/pubmed/36687030
http://dx.doi.org/10.1021/acsomega.2c06740
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