TY - JOUR
T1 - Effects of gas adsorption on monolayer Si2BN and implications for sensing applications
AU - Babar, Vasudeo Pandurang
AU - Murat, Altynbek
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Computational resources were provided by the Supercomputing Laboratory of KAUST.
PY - 2020/6/15
Y1 - 2020/6/15
N2 - Using density functional theory, we investigate the adsorption behavior of CO, NH3, and NO molecules on monolayer Si2BN. The energetically favorable structural configurations along with their adsorption energies, charge transfers, and electronic properties are discussed. The CO and NH3 molecules show physisorption with moderate adsorption energies, whereas the NO molecule is subject to chemisorption. We further calculate the current–voltage characteristics using the non-equilibrium Green's function formalism. Significant anisotropy is observed for the armchair and zigzag directions, consistent with the anisotropy of the electronic band structure. Pronounced enhancement of the resistivity upon gas adsorption indicates that monolayer Si2BN is promising as gas sensing material.
AB - Using density functional theory, we investigate the adsorption behavior of CO, NH3, and NO molecules on monolayer Si2BN. The energetically favorable structural configurations along with their adsorption energies, charge transfers, and electronic properties are discussed. The CO and NH3 molecules show physisorption with moderate adsorption energies, whereas the NO molecule is subject to chemisorption. We further calculate the current–voltage characteristics using the non-equilibrium Green's function formalism. Significant anisotropy is observed for the armchair and zigzag directions, consistent with the anisotropy of the electronic band structure. Pronounced enhancement of the resistivity upon gas adsorption indicates that monolayer Si2BN is promising as gas sensing material.
UR - http://hdl.handle.net/10754/663614
UR - https://iopscience.iop.org/article/10.1088/1361-648X/ab8d72
U2 - 10.1088/1361-648x/ab8d72
DO - 10.1088/1361-648x/ab8d72
M3 - Article
C2 - 32541103
SN - 0953-8984
VL - 32
SP - 355602
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 35
ER -