Journal ArticleDOI
Anisotropic and High-Mobility C3S Monolayer as a Photocatalyst for Water Splitting.
Meng Tang,Meng Tang,Bo Wang,Bo Wang,Huan Lou,Huan Lou,Fei Li,Aitor Bergara,Aitor Bergara,Aitor Bergara,Guochun Yang,Guochun Yang +11 more
TLDR
In this article, a novel semiconducting C3S monolayer is identified, consisting of well-known n-biphenyl and S atom linked benzenes, exhibiting an obvious direction-dependent atomic arrangement.Abstract:
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.read more
Citations
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Journal ArticleDOI
Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective
Mukesh Kumar Bairwa Jitender Kumar Jakhar,Anil Kumar,P. K. Ahluwalia,K. Tankeshwar,Ravindra Mohan Pandey +4 more
TL;DR: In this paper , the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of two-dimensional materials for the improvement in photocatalysis overall water-splitting are summarized.
Journal ArticleDOI
Two-dimensional β-PdX<sub>2</sub> (X = S, Te) monolayers for efficient solar energy conversion applications
TL;DR: Based on first principles calculations, Wang et al. as mentioned in this paper showed that 2D PdX$_2$ (X = S, Te) monolayer possesses excellent stabilities and great potentials in solar energy conversion applications.
Journal ArticleDOI
Wide Band Gap P3S Monolayer with Anisotropic and Ultrahigh Carrier Mobility.
Bo Wang,Bo Wang,Meng Tang,Meng Tang,Huan Lou,Huan Lou,Fei Li,Aitor Bergara,Aitor Bergara,Aitor Bergara,Guochun Yang,Guochun Yang +11 more
TL;DR: In this article, the formation of two-dimensional (2D) P-rich P-S compounds was proposed to improve the stability of phosphorene while maintaining its original properties, and two previously unkonwn P3S and P2S monolayers were revealed.
Journal ArticleDOI
Versatile Gold Telluride Iodide Monolayer as a Potential Photocatalyst for Water Splitting
TL;DR: In this article , structural, electronic, and optical properties of an experimentally unexplored 2D material, i.e., gold telluride iodide (AuTeI) monolayer using density functional theory and Bethe-Salpeter equation approaches were systematically investigated.
Journal ArticleDOI
Conductive C3NS Monolayer with Superior Properties for K Ion Batteries.
TL;DR: In this article , a metallic C3NS monolayer with high stability, high storage capacity, a low diffusion barrier, and a low open-circuit voltage of 0.36 V was identified.
References
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Journal ArticleDOI
A New Anisotropic Dirac Cone Material: A B2S Honeycomb Monolayer.
TL;DR: A new 2D anisotropic Dirac cone material, B2S monolayer, identified by using a global structure search method and first-principles calculation combined with a tight-binding model and is found to be stable mechanically, thermally, and dynamically and exhibits a Fermi velocity in the same order of magnitude as that of graphene.
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Metallic P3C monolayer as anode for sodium-ion batteries
TL;DR: In this paper, the authors identify a two-dimensional P3C monolayer with a puckered honeycomb structure through first-principles swarm intelligence structure calculations.
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The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study
TL;DR: In this paper, the electron-acoustic phonon scattering for charge transport in organic semiconductors has been studied by first-principles density functional theory and the Boltzmann transport equation with relaxation time approximation.
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The Optimal Electronic Structure for High-Mobility 2D Semiconductors: Exceptionally High Hole Mobility in 2D Antimony.
TL;DR: This work discovers an exceptionally high intrinsic mobility of holes in monolayer Antimony (Sb), which is much higher than the common 2D semiconductors including MoS2, InSe and black phosphorus inMonolayer form, and is the highest among 2D materials with a band gap > 1 eV reported so far.
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Penta-P 2 X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction
TL;DR: By means of density functional theory computations, this article predicted two novel two-dimensional (2D) nanomaterials, namely P2X (X=C, Si) monolayers with pentagonal configurations, which exhibit high absorptions in the UV region, but behave as almost transparent layers for visible light in the electromagnetic spectrum.