The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride DOI Creative Commons
Lingyun Sun

Carbon Trends, Journal Year: 2024, Volume and Issue: 17, P. 100413 - 100413

Published: Oct. 10, 2024

Language: Английский

Density functional theory study of the adsorption and dissociation of OF2 and O3 gases on the surface of pristine and Al, Ti and Cr doped graphene DOI Creative Commons
Abu Talha,

Fatin Hasnat Shihab,

Mohammad Tanvir Ahmed

et al.

AIP Advances, Journal Year: 2024, Volume and Issue: 14(7)

Published: July 1, 2024

In this research, we studied pristine (PGs) and Al, Ti, Cr-doped graphene (DGs) via density functional theory calculations for adsorption of OF2 O3 gas. Changes in the structural, electronic, optical properties due to Cr-doping as well gas have been studied. After doping with Cr atoms, cohesive energies were −8.787, −8.754, −8.768 eV, respectively, where negative values indicate structural stability doped sheets. The adsorbed on complexes PGs, Ti-DGs, Cr-DGs, Al-DGs showed strong adsorbate–adsorbent interaction −0.468, −16.369, −11.096, −9.158 eV energies, respectively. Similarly, gas, those sheets are −0.444, −10.575, −10.870, −6.711 From analysis, found that maximum reflectivity gas-adsorbed Ti-DGs Cr-DGs is UV region, whereas highest visible range. Our studies reveal all these DGs good candidates dissociation gases.

Language: Английский

Citations

4
First-principles investigations of As-doped tetragonal boron nitride nanosheet for toxic gas sensing application DOI Creative Commons
Kamal Hossain, Mohammad Tanvir Ahmed,

Rabeya Akter Rabu

et al.

Nanoscale Advances, Journal Year: 2024, Volume and Issue: 7(1), P. 354 - 369

Published: Nov. 21, 2024

The adsorption of CO 2 , SO 3 and H S gases on pristine As-doped tetragonal boron nitride sheets (BNS) has been studied. As-doping significantly improves BNS's process.

Language: Английский

Citations

4
Exploring RbSnCl3 and RbPbCl3 perovskites for solar cell applications using a first-principles approach: Multiobjective optimization beyond conventional methods DOI

Ibtihal M. Alsalamah,

Faizani Mohd-Noor,

A. Shaari

et al.

Computational Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. e01002 - e01002

Published: Jan. 1, 2025

Language: Английский

Citations

0
Modulating the Adsorption Properties of Benzene and Nitrobenzene Molecules on the Novel Ptn Cluster Modified C3N Nanosheets for Sensing Applications: A Comparative DFT Investigation DOI

Baraa Mohammed Yaseen,

Rafid Jihad Albadr, Vicky Jain

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 17, 2025

Language: Английский

Citations

0
Enhancing biphenylene sensitivity for BF3 detection via nitrogen Doping: A DFT study DOI
Mohamed J. Saadh,

Pawan Sharma,

Abhishek Kumar

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114865 - 114865

Published: Sept. 1, 2024

Language: Английский

Citations

2
The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride DOI Creative Commons
Lingyun Sun

Carbon Trends, Journal Year: 2024, Volume and Issue: 17, P. 100413 - 100413

Published: Oct. 10, 2024

Language: Английский

Citations

1