Effects of gas adsorption on monolayer Si2BN and implications for sensing applications
KAUST DepartmentMaterial Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/663614
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AbstractUsing 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.
CitationBabar, V., Murat, A., & Schwingenschlögl, U. (2020). Effects of gas adsorption on monolayer Si2BN and implications for sensing applications. Journal of Physics: Condensed Matter, 32(35), 355602. doi:10.1088/1361-648x/ab8d72
SponsorsThe 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.
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