Taking
into account the high conductivity and stability of carbon
materials, such as graphene, and the strong polar covalent bonding
character of main-group compounds, we explore potential 2D materials
in the C–S binary system through first-principles structure
search calculations. Herein, a hitherto unknown semiconducting C3S monolayer is identified, consisting of well-known n-biphenyl and S atom linked benzenes, exhibiting an obvious
direction-dependent atomic arrangement. Thus, it exhibits anisotropic
mechanical properties and carrier mobility. Its electron mobility
reaches 2.14 × 104 cm2 V–1 s–1 in the b direction,
along which n-biphenyl units are arranged, and is
much higher than that in the well-used MoS2 monolayer and
black phosphorus. Meanwhile, the C3S monolayer has high
optical absorption coefficients (105 cm–1), high thermal and dynamical stabilities, and a moderate ability
to split water. All these desirable properties make the C3S monolayer a promising candidate for applications in novel optoelectronic
devices.
An urgent and key problem in hydrogen evolution reaction (HER) is to prepare low-cost catalysts with activity comparable to that of platinum (Pt), an intrinsic large number of active sites, and high electrical conductivity.
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.
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