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, Год журнала: 2024, Номер 17, С. 100413 - 100413

Опубликована: Окт. 10, 2024

Язык: Английский

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

и другие.

Nanoscale Advances, Год журнала: 2024, Номер 7(1), С. 354 - 369

Опубликована: Ноя. 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.

Язык: Английский

Процитировано

5
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

и другие.

AIP Advances, Год журнала: 2024, Номер 14(7)

Опубликована: Июль 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.

Язык: Английский

Процитировано

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

и другие.

Computational Condensed Matter, Год журнала: 2025, Номер unknown, С. e01002 - e01002

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

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

и другие.

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 17, 2025

Язык: Английский

Процитировано

0
DFT study of the electronic properties and gas sensing characteristics of the novel Ag2O modified BP/BSe van der Waals heterostructures DOI Creative Commons
Amirali Abbasi

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Май 21, 2025

Язык: Английский

Процитировано

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

Pawan Sharma,

Abhishek Kumar

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер unknown, С. 114865 - 114865

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

3
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, Год журнала: 2024, Номер 17, С. 100413 - 100413

Опубликована: Окт. 10, 2024

Язык: Английский

Процитировано

1