Sie können Bookmarks mittels Listen verwalten, loggen Sie sich dafür bitte in Ihr SLUB Benutzerkonto ein.
Medientyp:
E-Artikel
Titel:
Density functional theory study of Mobius boron-carbon-nitride as potential CH 4 , H 2 S, NH 3 , COCl 2 and CH 3 OH gas sensor
Beteiligte:
Ahmed, Mohammad Tanvir;
Islam, Shariful;
Ahmed, Farid
Erschienen:
The Royal Society, 2022
Erschienen in:
Royal Society Open Science, 9 (2022) 11
Sprache:
Englisch
DOI:
10.1098/rsos.220778
ISSN:
2054-5703
Entstehung:
Anmerkungen:
Beschreibung:
<jats:p>The interesting properties of Mobius structure and boron-carbon-nitride (BCN) inspired this research to study different characteristics of Mobius BCN (MBCN) nanoribbon. The structural stability and vibrational, electrical and optical properties are analysed using the density functional theory. The gas-sensing ability of the modelled MBCN structure was also studied for methane, hydrogen sulfide, ammonia, phosgene and methanol gases. The negative adsorption energy and alteration of electronic bandgap verified that MBCN is very sensitive toward the selected gases. The complex structures showed a high absorption coefficient with strong chemical potential and 7 ps–0.3 ms recovery time. The negative change in entropy signifies that all the complex structures were thermodynamically stable. Among the selected gases, the MBCN showed the strongest interaction with methanol gas.</jats:p>