TY - JOUR
T1 - B-N@Graphene
T2 - Highly Sensitive and Selective Gas Sensor
AU - Choudhuri, Indrani
AU - Patra, Nandini
AU - Mahata, Arup
AU - Ahuja, Rajeev
AU - Pathak, Biswarup
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/11/5
Y1 - 2015/11/5
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.5b07359
DO - 10.1021/acs.jpcc.5b07359
M3 - Article
AN - SCOPUS:84946594514
SN - 1932-7447
VL - 119
SP - 24827
EP - 24836
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 44
ER -