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Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations.
Alsaati, S A A; Abdoon, Rabab Saadoon; Hussein, Eman Hamid; Abduljalil, Hayder M; Mohammad, Rajaa K; Al-Seady, Mohammed A; Jasim, Ansaf N; Saleh, Noor Al-Huda; Allan, Lynet.
Afiliación
  • Alsaati SAA; College of Basic Education, University of Babylon, Babylon City, 51002, Iraq.
  • Abdoon RS; Physics Department, College of Science, University of Babylon, Babylon City, 51002, Iraq.
  • Hussein EH; Physics Department, College of Education for Pure Science, University of Babylon, Babylon City, 51002, Iraq.
  • Abduljalil HM; Physics Department, College of Science, University of Babylon, Babylon City, 51002, Iraq.
  • Mohammad RK; Department of Physics, College of Science, University of Kerbala, Kerbala City, 56001, Iraq.
  • Al-Seady MA; Department of Theoretical Physics, University of Szeged, Tisza Lajos krt. 84-86, Szeged City, 6720, Hungary. Al-Saadi.Mohammed.Ayad.Mejbel@stud.u-szeged.hu.
  • Jasim AN; Environmental Centre and Research Studies, University of Babylon, Babylon City, 51002, Iraq. Al-Saadi.Mohammed.Ayad.Mejbel@stud.u-szeged.hu.
  • Saleh NA; Environmental Centre and Research Studies, University of Babylon, Babylon City, 51002, Iraq.
  • Allan L; Physics Department, College of Science, University of Babylon, Babylon City, 51002, Iraq.
J Mol Model ; 30(6): 191, 2024 May 29.
Article en En | MEDLINE | ID: mdl-38811405
ABSTRACT
CONTEXT In this work, we explore the potential of 2D materials, particularly graphene and its derivatives, for eco-friendly electricity generation and air pollution reduction. Leveraging the significant surface area of graphene nanomaterials, the susceptibility of these graphene-based nanostructures to hazardous substances and their applicability in clean solar cell (SSC) devices were systematically investigated using density functional theory (DFT), as implemented within Gaussian 5.0 code. Time-dependent DFT (TD-DFT) was employed to characterize the UV-visible spectrum of unstrained nanostructures. Herein, we considered three potentially harmful gases-CO, NH3, and Br2. Adsorption calculations revealed a notable interaction between the pure graphene nanostructure and Br2 gas, while the S-doped counterpart exhibited reduced interaction. Saturated S-doped nanostructures demonstrated an enhanced affinity for NH3 and CO gases compared to their pure S-doped counterparts, attributed to the sulfur (S) atom facilitating gas molecule binding to the nanostructure's surface. Furthermore, simulations of the SSC device architecture indicated the superior performance of the pure graphene nanostructure in terms of light-harvesting efficiency, injection energy, and electron injection into the lower conduction band of CBM titanium dioxide (TiO2). These findings suggest a potential avenue for developing nanostructures tailored for SSC devices and gas sensors, offering a dual solution to address air pollution concerns.

METHODS:

Density function theory was used to compute the ground and excited state properties for pure and sulfur-doped graphene nanostructures. The hybrid function B3LYP with a 6-31G* basis set was utilized to describe the exchange correlation. Gauss Sum 2.2 software is used to estimate the density of state (DOS) for all structures under investigation.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Irak Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Irak Pais de publicación: Alemania