Coexistence of in- and out-of-plane piezoelectricity in Janus XSSiN2 (X = Cr, Mo, W) monolayers

First-Principles Calculations of 2D Janus WSSiN2Monolayer for Photocatalytic Water Splitting

“…Note that the calculated Y values are 306.53, 327.93, and 345.13 N·m –1 for the CrSSiN 2 , MoSSiN 2 , and WSSiN 2 monolayers, larger than that of the SnO 2 and MoS 2 monolayers . Importantly, the C ij of the Janus ASSiN 2 monolayers perfectly satisfies the corresponding Born criteria, namely C 11 > 0 and C 66 > 0, which is often taken to judge the mechanical stability in hexagonal symmetry. , …”

“…42 Importantly, the C ij of the Janus ASSiN 2 monolayers perfectly satisfies the corresponding Born criteria, namely C 11 > 0 and C 66 > 0, which is often taken to judge the mechanical stability in hexagonal symmetry. 43,44 3.2. Electronic Properties.…”

First principles prediction of two-dimensional Janus STiXY2 (X = Si, Ge; Y = N, P, As) materials

“…[31][32][33][34] Motivated by the theoretical and experimental studies of MA 2 Z 4 family materials and the success of 2D Janus structures, R.T. Sibatov et al first proposed the asymmetric 2D Janus structure XMoSiN 2 , which is obtained by removing SiN from one side of a MoSi 2 N 4 monolayer and replacing the remaining N atom on the same side with an X atom (sulfur, selenium, or tellurium) to obtain a new five atomic layer of the Janus structure. 25 Thus, Janus structures for such new five-atomic layers based on the MA 2 Z 4 family, such as XMAZ 2 (X = O, S, Se, Te; M = Cr, Mo, W; A = Si, Ge; Z = N, P, As), have been theoretically predicted, 25,[35][36][37][38][39] and these structures have been found to have excellent photocatalytic, piezoelectric, Rashba-type spin splitting, and electronically tunable properties. Thus, they have a very wide range of applications in electronic and optoelectronic devices.…”

Tuning of the electronic, photocatalytic and optical properties of Janus XWAZ2 (X = S, Se, Te; A = Si, Ge; Z = N, P, As) monolayers via strain and external electric field

“…Building on this idea, a range of Janus structures based on the MA 2 Z 4 family, denoted as XMAZ 2 (X = O, S, Se, Te; M = Cr, Mo, W, Ti; A = Si, Ge; Z = N, P, As), have been theoretically predicted. 39,[42][43][44][45] These Janus structures exhibit remarkable properties, including excellent photocatalytic performance, piezoelectricity, Rashba-type spin splitting, and tunable electronic characteristics. Such versatile properties make them promising candidates for applications in electronic and optoelectronic devices.…”