Engineering the optical and electronic properties of antimonene through transition metal (Pd, Pt) adsorption: a computational insight

Abstract

Antimonene could be introduced as a promising two-dimensional (2D) material for optoelectronic and high-performance sensor applications. The present research utilizes computer simulations to examine the impact of transition metal (Pd and Pt) atom adsorption on antimonene, concentrating on its stability, optical, and electronic properties using first-principles density functional theory (DFT) calculations. The adsorption of Pd and Pt reduces the band gap, whereas the semiconducting nature of antimonene remains unchanged. The maximum absorption coefficient of pure antimonene primarily occurs in the visible spectrum, whereas it decreases significantly in the near-infrared region. The adsorption of Pd and Pt on antimonene enhances the absorption coefficients in the near-infrared region compared to pure antimonene. The adsorption of Pt significantly enhances the peak absorption coefficient of antimonene, including both the infrared and visible spectra, with a redshift. The dielectric constant and refractive index of antimonene exhibit substantial alterations, leading to noticeable peaks detected at reduced energy levels post-adsorption. The analysis reports that the structure of Pt-adsorbed antimonene exhibits the highest stability and light absorption compared to all other structures examined. This makes it appropriate for stable light absorption within the desired range of the visible and near-infrared spectrum. This enhanced optical absorption enables the utilization of antimonene in infrared sensors, photovoltaics, photodetectors, and solar cells.