Journal ArticleDOI
Two-dimensional Janus PtSSe for photocatalytic water splitting under the visible or infrared light
Reads0
Chats0
TLDR
Wang et al. as discussed by the authors proposed 2D Janus PtSSe with compelling photocatalytic properties, which were investigated by means of first-principles calculations.Abstract:
Recently, two-dimensional Janus materials have attracted increasing research interest due to their particular structure and great potential in electronics, optoelectronics and piezoelectronics. Here, we propose 2D Janus PtSSe with compelling photocatalytic properties which were investigated by means of first-principles calculations. 2D Janus PtSSe exhibits high thermal, dynamic and mechanical stability. Most remarkably, single-layer PtSSe exhibits an indirect band gap of 2.19 eV, high absorption coefficients in the visible light region, appropriate band edge positions and strong ability for carrier separation and transfer, thus rendering it a promising candidate for photocatalytic water splitting. Moreover, double-layer PtSSe compounds with different stacking configurations are extraordinary photocatalysts for water splitting even under infrared light, owing to their small band gaps as well as the built-in electrical field. Our results reveal 2D PtSSe with high experimental feasibility as a new platform for the overall water splitting reaction.read more
Citations
More filters
Journal ArticleDOI
Probing the electronic structure and photocatalytic performance of g-SiC/MoSSe van der Waals heterostructures: A first-principle study
TL;DR: In this paper, the electronic properties and photocatalytic performances of g-SiC/MoSSe van der Waals heterostructures (vdWHs) have been investigated theoretically using the first principles calcualtions by PBE and hybrid HSE06 functional.
Journal ArticleDOI
Two-Dimensional Materials and Composites as Potential Water Splitting Photocatalysts: A Review
TL;DR: In this article, the common types of 2D photocatalysts, their position as potential contenders in photocatalysis processes, their derivatives and their modifications are described, as it all applies to achieving the coveted chemical and physical properties by fine-tuning the synthesis techniques, precursor ingredients and nano-structural alterations.
Journal ArticleDOI
Using van der Waals heterostructures based on two-dimensional InSe–XS2 (X = Mo, W) as promising photocatalysts for hydrogen production
TL;DR: In this paper, the authors investigated the InSe-XS2 (X = Mo, W) vdW heterojunction and showed significant potential for photocatalytic applications.
Journal ArticleDOI
Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives
Wen-Jin Yin,Wen-Jin Yin,Huajian Tan,Peijia Ding,Bo Wen,Bo Wen,Xi-Bo Li,Gilberto Teobaldi,Gilberto Teobaldi,Gilberto Teobaldi,Li-Min Liu +10 more
TL;DR: In this paper, a comprehensive overview of the theoretical and computational advances in the field of low-dimensional Janus transition metal chalcogenides (TMDs) is provided.
Journal ArticleDOI
Investigation of the mechanism of overall water splitting in UV-visible and infrared regions with SnC/arsenene vdW heterostructures in different configurations.
Jian Chai,Zhong Wang,Yuee Li +2 more
TL;DR: Alkaline conditions were more favorable for photocatalysis of SnC/arsenene heterostructures than alkaline conditions for monolayer arsenene, and the photocatalytic activity is greatly improved and the absorption spectrum ofsnC/arsenene heterOSTructures is expanded.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Electrochemical Photolysis of Water at a Semiconductor Electrode
Akira Fujishima,Kenichi Honda +1 more
TL;DR: Water photolysis is investigated by exploiting the fact that water is transparent to visible light and cannot be decomposed directly, but only by radiation with wavelengths shorter than 190 nm.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
Hybrid functionals based on a screened Coulomb potential
TL;DR: In this paper, a new hybrid density functional based on a screened Coulomb potential for the exchange interaction is proposed, which enables fast and accurate hybrid calculations, even of usually difficult metallic systems.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more