Atomistic insight into the promising thermoelectric performance of the copper-based ternary phosphide CaCuP.

A first-principles study on the thermoelectric properties of the copper-based ternary phosphide CaCuP is presented. Self-energy relaxation time approximation and unified theory for lattice transport provide an accurate description of electron-phonon and phonon-phonon scattering. Our work provides an atomistic insight into its high thermoelectric performance, highlighting that nano-structuring can increase the thermoelectric figure of merit by reducing the lattice thermal conductivity.

First-principles study on structural, electronic and optical properties of halide double perovskite CsAgBX (B = In, Sb; X = F, Cl, Br, I).

All-inorganic halide double perovskites (HDPs) attract significant attention in the field of perovskite solar cells (PSCs) and light-emitting diodes. In this work, we present a first-principles study on structural, elastic, electronic and optical properties of all-inorganic HDPs CsAgBX (B = In, Sb; X = F, Cl, Br, I), aiming at finding the possibility of using them as photoabsorbers for PSCs. Confirming that the cubic perovskite structure can be formed safely thanks to the proper geometric factors, we find that the lattice constants are gradually increased on increasing the atomic number of the halogen atom from F to I, indicating the weakening of Ag-X and B-X interactions.

High thermoelectric performance in metal phosphides MP (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations.

Although metal phosphides have good electronic properties and high stabilities, they have been overlooked in general as thermoelectrics based on expectation of high thermal conductivity. Here we propose the metal phosphides MP (M = Co, Rh and Ir) as promising thermoelectrics through first-principles calculations of their thermoelectric properties. By using lattice dynamics calculations within unified theory of thermal transport in crystal and glass, we obtain the lattice thermal conductivities of MP as 0.

Improving the stability of hybrid perovskite FAPbI by forming 3D/2D interfaces with organic spacers.

Interfaces composed of three-dimensional (3D) and 2D organic-inorganic hybrid formamidinium lead iodide (FAPbI) linked by organic spacers (OSs) are studied using first-principles calculations. The OS cations with aromatic rings, like phenylethylammonium and anilinium (AN), are found to be more favourable for enhancing the stability of the 3D/2D interface than butylammonium with aliphatic chains. The AN-based interface shows the highest resistance to penetration of water molecules.

First-principles study on structural, electronic, magnetic and thermodynamic properties of lithium ferrite LiFeO.

Lithium ferrite, LiFeO (LFO), has attracted great attention for various applications, and there has been extensive experimental studies on its material properties and applications. However, no systematic theoretical study has yet been reported, so understanding of its material properties at the atomic scale is still required. In this work, we present a comprehensive investigation into the structural, electronic, magnetic and thermodynamic properties of LFO using first-principles calculations.