| Abstrakt: |
In this work, we systematically investigate the electronic and mechanical properties of diamane C4X2 (X = H, Cl and F) monolayers as well as the formation of Janus functionalized X/Y-diamane C4 XY (X a Y = H, Cl and F) monolayers by replacing one side of X atoms by other Y atoms. Our results showed that both the C4X2 and C4 XY monolayers exhibit semiconducting characteristics with direct band gaps at the G point. The functionalized X/Y group leads to a decrease in the band gap of the C4 XY monolayers in comparison with that of the C4X2 monolayers. Furthermore, the elastic constants, Young and shear moduli and phonon dispersion curves of the functionalized X/Y-diamane confirm that they are mechanically and dynamically stable at room temperature. The electronic properties of Janus C4 FCl monolayers are known to be very sensitive to an external electric field and strain engineering. Both an external electric field and strain engineering not only give rise to a change in the band gap values but also lead to a transition from semiconductor to metal in the Janus C4 FCl monolayer. Our findings will provide useful guidance for understanding and designing possible potential applications based on Janus functionalized X/Y-diamane C4 XY materials. [ABSTRACT FROM AUTHOR] |
