Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials

Abstract

The present work systematically investigates the structural, electronic, and optical properties of a MoS 2 / Si 2 BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS 2 and Si 2 BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS 2 and Si 2 BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, the charge density difference profile and Bader charge analysis indicated that the internal electric field would facilitate the separation of electron-hole (e − /h + ) pairs at the MoS 2 /Si 2 BN interface and restrain the carrier recombination.This work provides an insightful understanding about the physical mechanism for the better photocatalytic performance of this new material system and offers adequate instructions for fabricating superior Si 2 BNbased heterostructure photocatalysts.

Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li–S Batteries

“…Additional detailed information of the computational methods can be found in our most recent works. 44,59,60 3. RESULTS AND DISCUSSION 3.1.…”

“…To recheck the thermal stability of the pristine monolayer before and after the adsorption of S 8 /Li 2 S x polysulfides, ab initio molecular dynamics (AIMD) simulations were conducted as part of the NVT ensemble using VASP package , by keeping the temperature fixed at 300 K for a timescale of 10 ps and MD-step of 2 fs. Additional detailed information of the computational methods can be found in our most recent works. ,, …”

Recent progress of defect chemistry on 2D materials for advanced battery anodes

“…It is reported that the pristine graphene have exceptional electron mobility which is chemically active at the edges while not at the surface and which cannot provide a stable potential output, but transition metal oxides (TMO) and transition metal dichalcogenides (TMDs) are inherently inferior in terms of electrical conductivity. It was seen that the most of the TMO, TMDs and other semiconducting 2d nanomaterials hybridized with conductive nanomaterials such as graphene then overall hybrid nanomaterials significantly enhanced the electrical conductivity [153][154][155][156][157][158][159] and contributing to suppressing the interior resistance which is very beneficial for electrochemical reaction rate. In the present section, we mainly focus on the hybrid nanomaterials (i. e. interfacial interaction of 2D/2D, 2D/1D and 2D/0D nanomaterials) to see the electrochemical performance of metal-ions batteries.…”

Strong Edge Stress in Molecularly Thin Organic$-$Inorganic Hybrid Ruddlesden$-$Popper Perovskites and Modulations of Their Edge Electronic Properties

“…edges have been found to strongly influence the structure, electronic properties, magnetism and catalytic activity of many classical 2D materials and their heterostructures, including those of graphene [35][36][37] and MoS 2 . 35,38,39 Therefore, an atomistic understanding of layer-edge interactions in molecularly thin HRPPs is critical for the development of high-performance perovskites required for light detection 16,17 and molecular sensing 40 applications.…”