We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag (ZGNRs), CGNRs exhibit a noticeable bandgap. Such bandgap can be modulated by varying three structural parameters (namely, width N, distance between adjacent coves m, as well shortest offset n) CGNRs, which give rise to transition semiconducting semi-metallic. Due less dispersive phonon bands and decrease number...

In this work, we investigate the electronic properties and thermoelectric performance of triangulene π-dimer junctions with twist angle from 0° to 60° by using first-principles calculations in combination a non-equilibrium Green's function method. It is found that can be transformed between nonmagnetic state antiferromagnetic or ferromagnetic varying angle. The reason relative rotation monomers weakens overlap two single occupied molecular orbital. More importantly, our theoretical analysis...

Enhanced thermoelectric performance is restricted greatly by the interaction of various transport parameters, and this bottleneck urgently requires a solution. In paper, first-principles calculations Boltzmann theory are used to study two-dimensional (PbX)2 (X=S,Se,Te) monolayers, it found that can be enhanced significantly applying biaxial tensile strain. The room-temperature ZT values p-type (PbS)2, (PbSe)2, (PbTe)2 in zigzag (armchair) directions boosted as high 1.97 (1.35), 2.26 (1.31),...

Herein, thermoelectric properties of MoS2/MoSe2 lateral and van der Waals heterostructure are investigated by using density functional theory calculations non-equilibrium Green's function method. Compared with pure MoS2, the performance is significantly improved due to sharply decreased thermal conductance slightly reduced power factor. Moreover, can be further constructing heterostructure. The room temperature ZT reach 3.5, which about 3 6 times greater than respectively. This because...

As representative semiconducting hexagonal carbon-boron-nitride lattices, ${\mathrm{C}}_{6}\mathrm{BN}$ and ${\mathrm{C}}_{2}\mathrm{BN}$ are experimentally realized two-dimensional (2D) plane materials have recently become the focus of research. Herein, combining first-principles calculations with Boltzmann transport equation, we performed a comprehensive study on phonon interaction thermal conductivity in monolayers. It is found that conductivities monolayers at room temperature reduced by...

Developing high-performance thermoelectric (TE) materials composed of low-toxic elements alternative to $\mathrm{Pb}$-based compounds is essential for the widespread application TE technology. Recently, a new stuffed-diamond structure ${\mathrm{Li}\mathrm{Cu}}_{3}{\mathrm{Ti}\mathrm{Q}}_{4}$ ($\mathrm{Q}$ = $\mathrm{S},\phantom{\rule{0.2em}{0ex}}\mathrm{Se}$) with moderate band gap and low hole carrier effective masses has been synthesized [J. Am. Chem. Soc. 144, 12789 (2022)], which could...

Inspired by the novel mechanism of reducing thermal conductivity local phonon resonance instead inducing structural defects, we investigate effect side branching on thermoelectric properties [Formula: see text] nanoribbons, and prove that is a highly efficient for enhancing thermoelectricity different kinds nanoribbons. For both armchair zigzag branches result in not only significant blocking transport but also notable increase Seebeck coefficient. Consequently, figure merit nanoribbon...

Poly-cyclooctatetraene framework (PCF)-graphene, an emerging all-sp2 hybridized two-dimensional (2D) carbon allotrope, possesses intrinsic direct bandgap (0.77 eV) and excellent mechanical properties, indicating great potential in nanoelectronics. Understanding the thermal transport behavior of PCF-graphene is vital importance for determining reliability related devices based on it. In this work, systematically studied using Boltzmann theory combined with first-principles calculations. The...

New classes of two-dimensional (2D) materials beyond graphene are now attracting intense interest owing to their unique properties and functions. By combining first-principle calculation the Boltzmann transport equation, we investigated thermal monolayer honeycomb structures group-IV (C, Si, Ge, Sn) binary compounds. It is found that conductivity (κ) these compounds span an enormously large range from 0.04 144.29 W m-1 K-1, demonstrating promising applications nanoscale thermoelectrics...

Due to different versions of ferromagnetic origin, the magnetic properties oxide diluted semiconductor (ODMS) cannot be accurately determined. We have systematically investigate and electronic structure In2O3 quantum dots (Qds) with non-stoichiometry ratio by first-principle method band-structure calculations. For sake contrastive analysis, some models are proposed passivate surface dangling bonds pseudo-hydrogen atoms. find that: (i), oxygen atoms on Qds can induce 6 μB moments due...

Thermal metamaterials can effectively manipulate heat flux to achieve different thermal management functions, such as cloak, concentrator, and rotator. To date, most of these are based on macroscopic compound structures, metal/polymer. Herein, the concept is extended two‐dimensional (2D) graphene‐based systems because their fast response speeds, in contrast traditional three‐dimensional metamaterials. Three with heterogeneous parameters constructed using nano‐holed graphene, some...

The design and control of spintronic devices is a research hotspot in the field electronics, pure carbon-based materials provide new opportunities for construction electronic with excellent performance. Using density functional theory combination nonequilibrium Green's functions method, we spin filter based on Penta-hexa-graphene (PHG) nanoribbons-a carbon nanomaterial which intrinsic magnetic moments combines edge effects leading to half-metallic property. Spin-resolved transport studies...

By using non-equilibrium Green’s function method, we investigate the thermoelectric properties of molecular junctions based on acene-linked graphene nanoribbons. The effects length acene molecule, contact position between molecule and nanoribbon electrode parameters are mainly considered in this work. It is found that phonon contribution dominant thermal conductance corresponding to maximum figure merit (<i>ZT</i><sub>max</sub>). As increases, decreases monotonically,...