Electron Transport of the Nanojunctions of (BN) ( = 1-4) Linear Chains: A First-Principles Study.

We applied the density functional theory and nonequilibrium Green's function method (DFT + NEGF) to investigate the relationship between the conductance and chain length in the stretching process, the asymmetric coupling of contact points, and the influence of positive and negative biases on the electron transport properties of the nanojunctions formed by the coupling of (BN) ( = 1-4) linear chains and Au(100)-3 × 3 semi-infinite electrodes. We find that the BN junction has the lowest stability and the (BN) junction has the highest stability. Under zero bias, the equilibrium conductance decreases as the chain length increases; p and p orbitals play a leading role in electron transport.

Anisotropic Thermoelectric Materials: Pentagonal PtM (M = S, Se, Te).

We here report a new pentagonal network structure of the PtM (M = S, Se, Te) monolayers with the 2/ (no. 14) space group. The electronic structure and thermoelectric properties of the pentagonal PtM monolayers are calculated through the VASP and BoltzTraP codes.

Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material.

Weyl semimetal, a newly developed thermoelectric material, has aroused much interest due to its extraordinary transport properties. In this work, the thermoelectric transport properties of NbX (X = P and As), a prototypical Weyl semimetal, are investigated using the first-principles calculations together with Boltzmann transport theory. The calculated room-temperature lattice thermal conductivities along the a and c directions are 2.

Superposed Redox Chemistry of Fused Carbon Rings in Cyclooctatetraene-Based Organic Molecules for High-Voltage and High-Capacity Cathodes.

Even though many organic cathodes have been developed and have made a significant improvement in energy density and reversibility, some organic materials always generate relatively low voltage and limited discharge capacity because their energy storage mechanism is solely based on redox reactions of limited functional groups [N-O, C═X (X = O, N, S)] linking to aromatic rings. Here, a series of cyclooctatetraene-based (CH) organic molecules were demonstrated to have electrochemical activity of high-capacity and high-voltage from carbon rings by means of first-principles calculations and electronic structure analysis. Fused molecules of C-C-C (CH) and C-C-C-C-C (CH) contain, respectively, four and eight electron-deficient carbons, generating high-capacity by their multiple redox reactions.