This study was planned to probe the adsorption properties of industrial affiliated gases CO, NO, CO₂, NO_2, and NH₃ on the surface of Borophene/Boron Nitride (B/BN) interface for gas sensing applications. The investigations carried out using density functional theory (DFT) and involving the van der Waals dispersion revealed that all studied gas molecules except CO₂ showed chemisorption behavior. Fascinatingly, the computed energies of adsorption are favourable than borophene as well as other reported 2D materials. The electronic properties are improved for the interface than the pristine borophene and the metallic character remained preserved after adsorption of the gases. Moreover, validation of stronger binding is done with the help of Hirshfeld charge analysis. The calculations exhibited significant change in the transmission for the interface when compared with the pristine interface. In this study, we analyzed the adsorption energies, adsorption configurations, and charge transfer, electronic density of states, transmission properties, vibrational frequencies, and effect of humidity of the mentioned systems. The outcomes of the work are expected to strengthen the plausibility of (B/BN) interface-based gas sensing device.

计划进行这项研究，以探明工业附属气体CO，NO，CO ₂，NO ₂和NH ₃在用于气体感测的Borophene /氮化硼（B / BN）界面的表面上的吸附特性。使用密度泛函理论（DFT）进行的涉及范德华分散的研究表明，除CO ₂以外，所有研究的气体分子表现出化学吸附行为。令人着迷的是，计算出的吸附能比硼烷以及其他报道的二维材料更有利。与原始的硼烷相比，界面的电子性能有所改善，并且在吸附气体后仍保留了金属特性。此外，借助Hirshfeld电荷分析可完成对更强结合力的验证。与原始接口相比，该计算显示接口的传输发生了显着变化。在这项研究中，我们分析了所述系统的吸附能，吸附构型和电荷转移，态的电子密度，传输特性，振动频率以及湿度的影响。