相关论文: Enhanced thermoelectric performance of phosphorene…

The increase of a thermoelectric material's figure of merit (ZT value) is limited by the interplay of the transport coefficients. Here we report the greatly enhanced thermoelectric performance of a ZrS2 monolayer by the biaxial tensile…

Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…

Using first-principles calculations and non-equilibrium Green's function method, we investigate the ballistic thermal transport in single-layer phosphorene. A significant crystallographic orientation dependence of thermal conductance is…

We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore…

We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…

Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…

In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…

Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…

Two-dimensional transition metal dichalcogenides show great potential as promising thermoelectric materials due to their lower dimensionality, the unique density of states and quantum confinement of carriers. The effect of mechanical strain…

The electronic, phonon, and thermoelectric properties of a two-dimensional HfS2 monolayer are investigated by using the first-principles calculations combined with the Boltzmann transport theory. The band valleys of the HfS2 monolayer can…

Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…

Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb…

First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…

The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…

The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…

Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…

Band alignment (or band convergence) is a strategy suggested to provide improvements in the thermoelectric power factor (PF) of materials with complex bandstructures. The addition of more bands at the energy region that contributes to…

Strain engineering is one of the most promising and effective routes toward continuously tuning the electronic and optic properties of materials, while thermal properties are generally believed to be insensitive to mechanical strain. In…

Using the tight-binding approach, we investigate the thermoelectric (TE) properties of rectangular phosphorene nanorings for both symmetrically and asymmetrically attaching to phosphorene nanoribbon leads. We design our phosphorene-based…

While the thermoelectric figure of merit zT above 300K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here…