Arsenic carbide monolayer: First principles prediction

Highlights: • A new As₂C mono layer is predicted by first principles calculation. • As₂C mono layer is an indirect band gap semi-conductor. • As₂C mono layer has a good UV-light absorption - Abstract: Using the first principles calculation, a new pentagonal indirect band gap semiconductor namely arsenic carbide monolayer (As₂C) is predicted. The calculated cohesive energy of −5.69 eV/atom the thermodynamic stability of the predicted monolayer. Furthermore, the kinetic stability of the monolayer is examined by phonon dispersion calculation, where the absence of imaginary modes and high value of maximum phonon frequency confirms the high dynamic stability of the proposed monolayer. Investigating in the electronic properties of the As₂C monolayer indicates that it is a semiconductor with an indirect band gap of 1.62 eV. Analyzing the optical properties of the As₂C monolayer imply that the monolayer has high UV light absorption, however, it has an almost zero absorption in visible region of electromagnetic spectra. The specific electronic and optical properties imply that As₂C monolayer may be used in new generation of nano-optoelectronic technology design.