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.

Janus zirconium halide ZrXY (X, Y = Br, Cl and F) monolayers with high lattice thermal conductivity and strong visible-light absorption

“…MoSTe 48 and CrXO (X = S, Se, Te). 49 It is noted that the values of Y ( θ ) follow ZrBrCl (75.89 N m −1 ) < ZrBrF (93.44 N m −1 ) < ZrClF (98.67 N m −1 ). ZrClF has the largest Young's modulus because of stronger bonds and these results are consistent with the Bader charge results (discussed in Section 3.4).…”

“…Fig.4(a and b) indicates that the in-plane Y(y) and n(y) of these Janus monolayers are isotropic like those of many Janus monolayers, viz. MoSTe48 and CrXO (X = S, Se, Te) 49. It is noted that the values of Y(y) follow ZrBrCl (75.89 N m À1 ) o ZrBrF (93.44 N m À1 ) o ZrClF (98.67 N m À1 ).…”