TY - JOUR
T1 - Lewis Acid-Base Adducts for Improving the Selectivity and Sensitivity of Graphene Based Gas Sensors
AU - Choudhuri, Indrani
AU - Sadhukhan, Debopriya
AU - Garg, Priyanka
AU - Mahata, Arup
AU - Pathak, Biswarup
PY - 2016/4/22
Y1 - 2016/4/22
N2 - The first-principles calculations are performed to study the gas (NH3, NO2, NO, and N2O) sensing properties of pure and doped (B@, Al@, and Ga@) graphene surfaces. Interactions between the gas (NH3, NO2, NO, and N2O) and the graphene surfaces are improved due to the doping on graphene. So, the dopants are carefully chosen to form the Lewis acid-base pairs between the dopants and gas molecules. Formation energy calculations and ab initio molecular dynamics simulations (AIMD) are carried out to evaluate their thermodynamic and thermal stabilities, respectively. The electronic properties of the Al@graphene change significantly when a selective gas molecule (NO2) is adsorbed. Thus, we report that Al@graphene can be a promising material for the highly selective and sensitive semiconductor based gas sensor.
AB - The first-principles calculations are performed to study the gas (NH3, NO2, NO, and N2O) sensing properties of pure and doped (B@, Al@, and Ga@) graphene surfaces. Interactions between the gas (NH3, NO2, NO, and N2O) and the graphene surfaces are improved due to the doping on graphene. So, the dopants are carefully chosen to form the Lewis acid-base pairs between the dopants and gas molecules. Formation energy calculations and ab initio molecular dynamics simulations (AIMD) are carried out to evaluate their thermodynamic and thermal stabilities, respectively. The electronic properties of the Al@graphene change significantly when a selective gas molecule (NO2) is adsorbed. Thus, we report that Al@graphene can be a promising material for the highly selective and sensitive semiconductor based gas sensor.
KW - aluminum
KW - boron
KW - doping
KW - gallium
KW - gas sensor
KW - graphene
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U2 - 10.1021/acssensors.6b00031
DO - 10.1021/acssensors.6b00031
M3 - Article
AN - SCOPUS:84984928435
SN - 2379-3694
VL - 1
SP - 451
EP - 459
JO - ACS Sensors
JF - ACS Sensors
IS - 4
ER -