We report the detection of ammonia gas through electronic and transport properties analysis of boron nitride sheet. The density functional theory (DFT) based ab initio approach has been used to calculate the electronic and transport properties of BN sheet in presence of ammonia gas. Analysis confirms that the band gap of the sheet increases due to presence of ammonia. Out of different positions, the bridge site is the most favorable position for adsorption of ammonia and the mechanism of interaction falls between weak electrostatic interaction and chemisorption. On relaxation, change in the bond angles of the ammonia molecule in various configurations has been reported with the distance between NH3 and the sheet. An increase in the transmission of electrons has been observed on increasing the bias voltage and I-V relationship. This confirms that, the current increases on applying the bias when ammonia is introduced while a very small current flows for pure BN sheet.
In this paper, interactions of amine group (NH 2 ) with pristine Boron Nitride sheet (BN sheet) has been investigated using a density functional theory based ab-initio approach. Stability and electronic properties have been analysed at distinct positions of NH 2 on 2-D Boron Nitrite sheet. It has been observed that on placing the NH 2 group at the centre of the hexagon of the BN sheet, it becomes metallic. However, for other positions significant decrease in the band gap is observed which means that BN sheet is highly sensitive to amine group. Further, non equilibrium greens function (NEFG) has been utilized to validate the sensing of NH 2 by BN sheet on best suitable site in terms of current-voltage relationship.
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