B-N@Graphene: Highly Sensitive and Selective Gas Sensor

Indrani Choudhuri, Nandini Patra, Arup Mahata, Rajeev Ahuja, Biswarup Pathak

Research output: Contribution to journalArticlepeer-review

113 Scopus citations


We have performed density functional theory (DFT) calculations to study the gas (CO, CO2, NO, and NO2) sensing mechanism of pure and doped (B, N, and B-N) graphene surfaces. The calculated adsorption energies of the various toxic gases (CO, CO2, NO, and NO2) on the pure and doped graphene surfaces show, doping improves adsorption energy and selectivity. The electronic properties of the B-Ngraphene surfaces change significantly compared to pure and B and Ngraphene surfaces, while selective gas molecules are adsorbed. So, we report B-N codoping on graphene can be highly sensitive and selective for semiconductor-based gas sensor.

Original languageEnglish (US)
Pages (from-to)24827-24836
Number of pages10
JournalJournal of Physical Chemistry C
Issue number44
StatePublished - Nov 5 2015

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.


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