Enhancing biphenylene sensitivity for BF3 detection via nitrogen doping: A DFT study

• Published in: Computational and theoretical chemistry 2024-11, Vol.1241, p.114865, Article 114865
• Main Authors: Saadh, Mohamed J., Sharma, Pawan, Kumar, Abhishek, Mohammed Ibrahim, Safaa, Fawzi Al-Hussainy, Ali, Salah Mansoor, Aseel, Kadem Radi, Usama, Hassan Idan, Ameer, Bahair, Hala, Altimari, Usama S.
• Format: Article
• Language: English
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114865

[Display omitted] •The BF3 gas could be trapped by N-doped biphenylene with adsorption energy of −9.38 kcal/mol.•Both reactivity and sensitivity of BP could be enhanced through nitrogen doping toward BF3 detection.•Structural, electronic and reactivity of biphenylene can be tuned after boron and nitrogen doping. The detection and monitoring of toxic gases are critical components of environmental protection. Boron trifluoride (BF3), in particular, poses a significant threat to both the environment and human health due to its destructive properties. To address this challenge, the development of highly reactive and sensitive sensors for detecting and trapping BF3 is essential. This study explores the potential of pristine biphenylene (BP), boron-doped BP (B-BP), and nitrogen-doped BP (N-BP) as gas sensors for BF3 detection using density functional theory (DFT) calculations at the M062X/6–31 g(d,p) level of theory. We found that nitrogen doping significantly enhances the reactivity of BP toward BF3 originating from strong chemisorption with an adsorption energy of −9.38 kcal/mol. This is accompanied by a notable 19.96 % change in the electronic energy gap, making N-BP an exceptionally sensitive material for gas detection. The results will be supported by natural bond orbital analysis, providing a detailed electronic analysis of the sensing capabilities of N-BP. Our results suggest that n-type doping can be an effective strategy to enhance both the reactivity and sensitivity of carbon-based monolayers for detecting boron trifluoride.