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Abstract
<p>Using density functional theory, we investigated the interaction<br />of an NH3 molecule with a pristine and antisite defected BN sheet<br />(g-BN) in terms of energetic, geometric, and electronic properties.<br />The adsorption energy of NH3 on defected g-BN was calculated to be<br />in the range of −0.70 to −2.46 eV, which is considerably more negative<br />than that on the pristine sheet. It was found that the adsorption<br />of NH3 adsorption on the defected sheet may cause the release of an<br />H2 molecule. The electronic properties of the defected BN sheet were<br />significantly changed after the adsorption process so that its HOMO/<br />LUMO energy gap was changed from 3.31 to 3.60-4.97 eV. Moreover,<br />the Fermi level of the defected sheet shifts to higher energies after the<br />interaction, which results in reduced potential barrier of the electron<br />emission for the sheet surface, enhancing the field emission because<br />of the decreased work function.</p>
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