Au-doped B2CN3 monolayer as a nitrogen dioxide remover and sulfur dioxide sensor DOI
A.M. Abdulwahab,

Zahraa A. Hanoon,

Pawan Sharma

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114070 - 114070

Published: Feb. 1, 2025

Influence of vacancy defects on 2D BeN4 monolayer for NH3 adsorption: a density functional theory investigation DOI
Seetha Lakshmy, Gopal Sanyal, Nandakumar Kalarikkal

et al.

Nanotechnology, Journal Year: 2023, Volume and Issue: 34(43), P. 435504 - 435504

Published: July 25, 2023

Two-dimensional materials have attracted a great deal of interest in developing nanodevices for gas-sensing applications over the years. The 2D BeN4monolayer, recently synthesized single-layered Dirac semimetal, has potential to function as gas sensor. This study analyzes NH3sensing capacity pristine and vacancy-induced BeN4monolayers using first-principles density functional theory (DFT) calculations. As per results, NH3molecule is physisorbed on BeN4via weak Van der Waals interaction with poor adsorption energy -0.41 eV negligible charge transfer. Introducing Be vacancy BeN4increased NH3adsorption -0.83 due improved transfer (0.044 e) from defective monolayer NH3molecule. structural stability, sufficient recovery time (74 s) at room temperature, superior work sensitivity promise application BeN4as an NH3sensor. research will be theoretical groundwork creating innovative BeN4-based NH3gas sensors.

Language: Английский

Citations

12
Exploring the adsorption behavior of O-containing VOCs in human breath on a B2N monolayer using DFT simulations DOI

Rezvan Rahimi,

Mohammad Solimannejad

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The present study results may have significant implications for utilizing B 2 N nanosheets detecting O-containing VOCs in human breath, which could facilitate early disease diagnosis.

Language: Английский

Citations

4
Sensing properties of SF6 decomposition gas sensor based on Rh doped α-AsP monolayer DOI

Dongyue Wu,

Guilin Chen,

Shuai Dong

et al.

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1228, P. 114303 - 114303

Published: Aug. 31, 2023

Language: Английский

Citations

10
Improvement of gas-sensing performance of TO8C monolayers as high-efficient room-temperature NO and NO2 gas sensors induced by electric field DOI Creative Commons

Guodong Li,

Wentao Guo,

Qihua Hou

et al.

Results in Physics, Journal Year: 2024, Volume and Issue: 61, P. 107770 - 107770

Published: May 17, 2024

The gas-sensing application potential of the TO8C monolayer for target gases (NO, NO2, CO, CO2, NH3, CH4, H2O, and H2) was systematically investigated via DFT calculations. Only NO NO2 adsorption can tune electronic properties monolayer. Since weak strength is unfavorable sensor device, E-field modulation applied. Except as enhancement into desired ranges −0.14 ∼ −0.21 V/Å (0.08 0.12 −0.26 −0.29 NO2) makes semiconducting transfer conducting properties, indicating sensitivity towards also effectively improved. However, adsorbed with other were hardly changed by above-mentioned E-fields. When applied E-fields in −0.12 −0.17 (or V/Å), maintained existence humidity, that determinate much favorable TO8C-based to detect without considering whether humidity exists. Our findings reveal monolayers are compelling feasible candidates resistance-type sensors at room temperature under modulation.

Language: Английский

Citations

4
Au-doped B2CN3 monolayer as a nitrogen dioxide remover and sulfur dioxide sensor DOI
A.M. Abdulwahab,

Zahraa A. Hanoon,

Pawan Sharma

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114070 - 114070

Published: Feb. 1, 2025

Citations

0