Predicted Janus SnSSe monolayer: a comprehensive first-principles study

Abstract

The dynamically and mechanically stable Janus SnSSe monolayer has distinctive electronic, optical, piezoelectric and transport properties.

Integrated SnSSe bulk and monolayer as industrial waste heat thermoelectric materials

“…The hypothesis that SnSSe exhibits mechanical flexibilitycan also be validated by its Poisson's ratio ν 2D of 0.35, which signifies ductility characteristic. Apart from the close resemblance of crystallographic data, the calculated indirect energy band gap (VBM along G-M to CBM at M) of 1.01 eV for predicted P3m1-SnSSe nanostructure is also extremely close to the 0.95 eV reported by Guo et al 25 (see Figure 10). The higher energy gap for SnSSe layer in distinction to bulk SnSSe is a result of the reduction in confining dimension which creates more discrete energy levels, thus broadening the band gap and ultimately the band gap energy increases.…”

Small strain induced large piezoelectric coefficient in α-AsP monolayer

“…According to the structures (b) in Figure 1, α-phase is soft along the armchair (y) direction with small elastic stiffness (C 22 ), which mean that piezoelectric coefficients may be easily tuned. Calculated results show that reduced lattice constants of α-AsP monolayer along armchair direction can signally boost the e 22 and d 22 . The strain effects on e ij of β-AsP monolayer are also investigated, and calculated results show the importance of particular puckered structure of α-AsP in enhancing the piezoelectric coefficients.…”

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study

“…For example, silicene, 4,5 phosphorene, 6,7 transition metal dichalcogenides, 8,9 and monolayers belonging to the II-VI, [10][11][12] III-V, [13][14][15] IV-IV, 13,16,17 and MXene 18,19 families have been investigated. In recent years, the 2D heterostructures formed by stacking two different monolayers 17,[20][21][22] and Janus monolayers 23,24 have been widely investigated. In general, these 2D layers possess electronic band gaps and are classied as semiconductors or insulators, presenting better optoelectronic suitability than graphene, whose applications are limited because of its zero band gap.…”