Doped Arsenene Nanoribbon as a Promising Candidate for Sensing Toxic Gas Molecules: Theoretical Approach

Arsenene, a novel two-dimensional semiconducting material, has recently attracted a growing attention due to its interesting features which can be changed by chemical reactions with different molecules. In this work, the sensing properties of boron doped arsenene for different toxic molecules are calculated with first-principle method based on density functional theory. The adsorption energy, Mulliken charge and adsorbate– arsenene distance are studied for target molecules on pristine arsenene nanoribbon. Although arsenene nanoribbon provides a possible sensing platform for different gas molecules, its performance should be developed. Doping of arsenene with various concentrations of boron atoms is suggested as an effective method for improving the sensor response. After observing a noticeable enhancement in adsorption energies induced by B doping, for better comparison, the I-V characteristics of doped arsenene based structures are calculated. The results demonstrate that while all of the examined molecules experience a physisorption character when adsorb on pristine arsenene nanoribbon, they show a chemisorption feature in the boron doped case. According to the adsorption energy values and I-V characteristic curves, the best sensing configurations for NH3 and H2S molecules are suggested as 1B doped arsenene nanoribbon while for NO, NO2, SO2 and SO3 molecules, the 3B doped arsenene based device can be treated as an excellent sensing platform. Consequently, from theoretical point of view, our results can offer a promising application of doped arsenene nanoribbon in gas sensing.