Related papers: Pentagonal PdTe2 Monolayer for Sustainable Solar-d…
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
PN heterojunctions comprising layered van der Waals (vdW) semiconductors have been used to demonstrate current rectifiers, photodetectors, and photovoltaic devices. However, a direct or near-direct bandgap at the heterointerface that can…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
Using density functional theory (DFT), we investigated the structural, electronic and optical properties of functionalized and doped MXenes such as M$_1$M$_2$CO$_2$ (M$_1$ = Zr,Hf; M$_2$ = Hf,Ti,Sc). This study aimed to find a suitable…
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
As a newly emergent type-II Dirac semimetal, Platinum Telluride (PtTe2) stands out from other 2D noble-transition-metal dichalcogenides for the unique structure and novel physical properties, such as high carrier mobility, strong…
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…
Semiconductor photocatalysis offers a sustainable route for converting solar energy into chemical energy, enabling the production of clean fuels and valuable chemical products. To this aim, we explore van der Waals heterostructures made up…
Van der Waals heterojunctions between two-dimensional (2D) layered materials and nanomaterials of different dimensions present unique opportunities for gate-tunable optoelectronic devices. Mixed dimensional p-n heterojunction diodes, such…
Gallium selenide (GaSe) is a layered compound, which has been exploited in nonlinear optical applications and photodetectors due to its anisotropic structure and pseudo-direct optical gap. Theoretical studies predicted that its…
Two-dimensional (2D) transition-metal monochalcogenides have been recently predicted to be potential photo(electro)catalysts for water splitting and photoelectrochemical (PEC) reactions. Differently from the most established InSe, GaSe,…
Recently, two-dimensional materials and in particular transition metal dichalcogenides (TMDs) were extensively studied because of their strong light-matter interaction and the remarkable optoelectronic response of their field-effect…
Two-dimensional sliding ferroelectrics, with their enhanced efficiencies of charge separation and tunability, constitute promising platforms for next-generation photovoltaic devices. However, recent systems predominantly exhibit dual…
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W;…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
Two-dimensional (2D) materials have attracted substantial attention in electronic and optoelectronic applications with superior advantages of being flexible, transparent and highly tunable. Gapless graphene exhibits ultra-broadband and fast…
For designing an efficient terahertz (THz) emitter, the defect density of the semiconductors is smartly increased to reduce carrier lifetime, which subsequently lowers the overall power output of the semiconductor. To overcome this…
Transition metal dichalcogenide (TMDC) monolayers have attracted much attention due to their strong light absorption and excellent electronic properties. These advantages make this type of two-dimensional crystal a promising one for…
Recent synthesis of monolayer fullerene networks [$Nature$ 606, 507 (2022)] provides new opportunities for photovoltaics and photocatalysis because of their versatile crystal structures for further tailoring of electronic, optical and…
Two-dimensional van der Waals materials offer exceptional tunability in their electronic properties. In this paper, we explore how twisting and hydrostatic pressure can be leveraged to engineer the electronic and optical characteristics of…