Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Abstract

Phosphorene has offered an additional advantage for developing new optoelectronic devices due to its anisotropic and high carrier mobility. However, its instability in air causes a rapid degradation of the performance of the device. Thus, improving the stability of phosphorene while maintaining its original properties has become the key to the development of high-performance electronic devices. Herein, we propose that the formation of two-dimensional (2D) P-rich P–S compounds could achieve this goal. First-principles swarm-structural searches revealed two previously unkonwn P3S and P2S monolayers. The P3S monolayer, consisting of n-bicyclo-P6 units along the armchair direction, exhibits anisotropic and wide band gap characteristics. Interestingly, its carrier mobility reaches 1.11 × 104 cm2 V–1 s–1 and is much higher than in phosphorene. Its electronic band gap and optical absorption coefficients in the ultraviolet region reach 2.71 eV and 105 cm–1, respectively. Additionally, the P3S monolayer has a high structural stability and resistance to air oxidation.

PtTe2/Sb2S3 Nanoscale Heterostructures for the Photocatalytic Direct Z-Scheme with High Solar-to-Hydrogen Efficiency: A Theoretical Investigation

“…Generally, the PtTe 2 monolayer holds larger mobilities in comparison to those of the Sb 2 S 3 one. The large carrier mobilities imply a fast migration of photogenerated electrons and holes in the monolayers, which are important for photoelectronic applications . Moreover, the substantial difference between the mobilities of the hole and electron is beneficial for the spatial charge separation of the carrier pairs, which may promote photocatalytic performance by obstructing the recombination of the photogenerated carriers.…”

“…The large carrier mobilities imply a fast migration of photogenerated electrons and holes in the monolayers, which are important for photoelectronic applications. 56 Moreover, the substantial difference between the mobilities of the hole and electron is beneficial for the spatial charge separation of the carrier pairs, which may promote photocatalytic performance by obstructing the recombination of the photogenerated carriers. The anisotropic characteristics of the carrier mobilities also mean that one can boost the photoelectronic performance by choosing the direction with the larger mobility in a specific application.…”

SiCP4 Monolayer with a Direct Band Gap and High Carrier Mobility for Photocatalytic Water Splitting

“…During the manufacturing of photocatalytic devices with 2D materials, the mismatch between 2D materials and the substrate generally introduces tensile or compressive strain, and strain engineering is also an effective approach to modulating the electronic properties. − Currently, the experimentally realized strain reaches 11% in monolayer MoS 2 . To provide a general understanding, we investigate how the band-edge height will affect the photocatalytic process of SiCP 4 and SiCP 2 by strain engineering.…”

Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P6XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations

“…The resulting cohesive energies are much larger than −3.30 eV per atom in phosphorene [ 30 ] and −3.43 eV/atom in P 3 S nanosheet. [ 28 ] This verifies that the atoms in the P 6 XY monolayers are very tightly bound and that these monolayers can therefore be experimentally synthesized with high practicability.…”