相关论文: Impressive optoelectronic and thermoelectric prope…

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…

Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric…

Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and…

By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…

In the past decade, it has been demonstrated that monolayers of metal dichalcogenides are well-suited for thermoelectric applications. ZrX2N4 (X = Si, Ge) is a reasonable choice for thermoelectric applications when considering a favorable…

We investigated the thermoelectric properties of the 2D monolayer of WX2N4 using Density Functional Theory combined with Boltzmann Transport Equation. We obtained an outstanding thermoelectric figure of merit of 0.91 at 400K for p-type…

The newly emerged two-dimensional (2D) materials family of MSi2N4, where M is a transition metal atom (i.e., Mo, W, etc.), has the potential to be named after the conventional and very popular transition metal di-chalcogenides (TMDC), which…

Thermoelectric properties of monolayer indium selenide (InSe) are investigated by using Boltzman transport theory and first-principles calculations as a function of Fermi energy and crystal orientation. We find that the maximum power factor…

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…

Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…

In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…

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…

Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…

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…

Mechanical stability of the ZnIn2X4 monolayers. The ZnIn2S4 and ZnIn2Se4 are semiconductors with direct band gaps of 3.94 and 2.77 eV, respectively whereas the ZnIn2Te4 shows an indirect band gap of 1.84 eV at the G0W0 level. The optical…

Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…

First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…

Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…

Recent developments in the 2D materials laid emphasis on finding the materials with robust properties for variety of applications including the energy harvesting. The recent discovery of Janus monolayers with broken symmetry has opened up…

Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…