First-principles insights onto structural, electronic and optical properties of Janus monolayers CrXO (X = S, Se, Te)

Abstract

The lacking of the vertical mirror symmetry in Janus structures compared to their conventional metal monochalcogenides/dichalcogenides leads to their characteristic properties, which are predicted to play significant roles for various promising applications. In this framework, we systematically examine the structural, mechanical, electronic, and optical properties of the two-dimensional 2H Janus CrXO (X = S, Se, Te) monolayers by using first-principles calculation method based on density functional theory. The obtained results from optimization, phonon spectra, and elastic constants demonstrate that all three Janus monolayers present good structural and mechanical stabilities. The calculated elastic constants also indicate that the Janus CrTeO monolayer is much mechanically flexible than the other two monolayers due to its low Young's modulus value. The metallic behavior is observed at the ground state for the Janus CrSeO and CrTeO monolayers in both PBE and HSE06 levels. Meanwhile, the Janus CrSO monolayer exhibits a low indirect semiconducting characteristic. The bandgap of CrSO after the correction of HSE06 hybrid functional is the average value of its binary transition metal dichalcogenides. The broad absorption spectrum of CrSO reveals the wide activated range from the visible to near-ultraviolet region. Our findings not only present insight into the brand-new Janus CrXO monolayers but can also motivate experimental research for several applications in optoelectric and nanoelectromechanical devices.