Structure and electronic properties of MoSi2P4 monolayer

Two-dimensional Janus MGeSiP4 (M = Ti, Zr, and Hf) with an indirect band gap and high carrier mobilities: first-principles calculations

“…22 Other reports indicated that MoSi 2 Z 4 (Z = P or As) monolayers have a small direct band gap, good structural stability, isotropic mechanical parameters, remarkable optical absorption, superior photon responsivity and external quantum efficiencies. 23,24 More recently, via high-throughput calculations, Zhang et al screened 13 stable Janus monolayers – MA 2 Z 4 with M = Sc–Zn, Y–Ag or Hf–Au; A = Si or Ge; and Z = N or P – from 104 candidates. 25 These Janus MA 2 Z 4 monolayers had high charge carrier concentration (× 10 15 cm −2 ) and excellent conductivity.…”

Emerging Versatile Two‐Dimensional MoSi2N4 Family

“…for HSE), carrier mobility (µ e for electron and µ h for holes), elastic modulus (Y), tensile strength (E), Poisson's ratio (ν), thermal conductivity (κ). [28,29,58,63,64] .…”

Two-dimensional type-II XSi2P4/MoTe2 (X = Mo, W) van der Waals heterostructures with tunable electronic and optical properties

“…The results are consistent with previous works. 23,24,28,29 The bond lengths of Mo-P (d Mo-P ), W-P (d W-P ) and Mo-Te (d Mo-Te ) are listed in Table 1. The lattice constants and d X-P of MoSi 2 P 4 and WSi 2 P 4 are similar because their main groups are the same.…”

“…25,37 The above data are in perfect agreement with previous studies. [38][39][40][41] It should be noted that conventional PBE methods typically underestimate the band gap of the 2D semiconductors, whereas HSE06 can be used to obtain more accurate bandgap values. The band structures calculated by the HSE06 method enhances the bandgaps of the XSi 2 P 4 and MoTe 2 monolayers by increasing the CBM and decreasing the VBM.…”

“…27 Replacing different elements X (A, Z) in a septuple-atomic-layer can greatly modulate the properties of XA 2 Z 4 , including semiconductors, metals, and magnetic half-metals. 25 For example, the firstprinciples calculations indicate that the MoSi 2 P 4 (WSi 2 P 4 ) monolayer exhibits a direct bandgap semiconductor behavior, 28,29 while the VSi 2 P 4 monolayer is a ferromagnetic metal. 30 The direct bandgap behavior of the XSi 2 P 4 (X = Mo, W) monolayer is more conducive to application in the photoelectric field compared to indirect bandgap materials.…”