相关论文: Symmetry Lowering Through Surface Engineering and …
Surface and strain engineering are among the cheaper ways to modulate structure property relations in materials. Due to their compositional flexibilities, MXenes, the family of two-dimensional materials, provide enough opportunity for…
Thermoelectricity is a next-generation solution for efficient waste heat management. Although various thermoelectric materials exist, there is still a lot of scope for advancement, especially in room temperature applications. Recently,…
Surface Engineering in two-dimensional(2D) materials has turned out to be an useful technique to improve their functional properties. By designing Janus compounds MM$^{\prime}$C in MXene family of compounds M$_{2}$C where the two surfaces…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
In this computational work based on density functional theory we study the electronic and electron transport properties of asymmetric multi-layer MoSSe junctions, known as Janus junctions. Focusing on 4-layer systems, we investigate the…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy, which may be brought about by…
Two-dimensional (2D) materials have garnered considerable attention as an emerging thermoelectric (TE) material owing to their unique density of state (DOS) near the Fermi level. We investigate the TE performance of Janus $\beta$-PdXY…
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applications in, e.g., flexible electronics, electrocatalysis, and…
Symmetry lies at the heart of 2D bioelectronics, determining material properties at the fundamental level. Breaking the symmetry allows emergent functionalities and effects. However, symmetry modulation in 2D bioelectronics and the…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…
Lower-dimensional TMDC materials are suitable for thermoelectric applications for their specific quantum confinement and being distinct in the density of states (DOS). Here we investigated thermoelectric parameters of the 2D TMDC monolayer…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…