研究目的
To study the structural, electronic and gas sensing propensities of Si2BN monolayer for nitrogen containing gases (NCGs) such as NO, NO2 and NH3 under pristine and pre-oxidized conditions.
研究成果
The study authenticates the potential of O2@Si2BN as an efficient nano sensor for hazardous NCGs, with sustainable values of binding energies ensuring a quick recovery time and a visible change in work function indicating the variation in conductivity upon the exposure of incident gases.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The practical application of Si2BN nanosheets as gas sensors may face challenges not addressed in the simulations.
1：Experimental Design and Method Selection:
Van der Waals corrected density functional theory calculations were employed to study the structural, electronic and gas sensing propensities of Si2BN monolayer.
2：Sample Selection and Data Sources:
A 2×2×1 supercell with 32 atoms (B=N=8, Si=16) in total was used. A vacuum space of 20 ? was inserted along perpendicular direction to avoid the periodically repeating images.
3：List of Experimental Equipment and Materials:
VASP code was used for geometry optimization and electronic characteristics. The electron-ion interaction and the exchange and correlation function have been described by plane wave based ultrasoft pseudo-potential and the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA), respectively.
4：Experimental Procedures and Operational Workflow:
The wave-function expansions were used with an energy cut off value of 500 eV. The Brillouin zone was sampled using Monkhorst-Pack scheme with a k-point mesh of 5×5×1 for structural optimization and 9×9×1 for density of states calculations.
5：Data Analysis Methods:
The binding energies were calculated using specific relations provided in the paper.
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