Compromise between the electrical conductivity and Seebeck coefficient limits the efficiency of chemical doping in the thermoelectric research. An alternative strategy, involving the control of a local crystal structure, is demonstrated to improve the thermoelectric performance in the RE(2)SbO(2) system. The RE(2)SbO(2) phases, adopting a disordered anti-ThCr(2)Si(2)-type structure (I4/mmm), were prepared for RE = La, Nd, Sm, Gd, Ho, and Er. By traversing the rare earth series, the lattice parameters of the RE(2)SbO(2) phases are gradually reduced, thus increasing chemical pressure on the Sb environment. As the Sb displacements are perturbed, different charge carrier activation mechanisms dominate the transport properties of these compounds. As a result, the electrical conductivity and Seebeck coefficient are improved simultaneously, while the number of charge carriers in the series remains constant.

Thermoelectric properties, X-ray photoelectron spectroscopy, Raman spectroscopy, and electronic structures have been studied for Mn-substituted CuInSe 2 chalcopyrites. Raman spectroscopy verifies the lattice disorder due to the introduction of Mn into the CuInSe 2 matrix, leading to a slight suppression of thermal conductivity. On the other hand, the Mn substitution significantly increases the electrical conductivity and Seebeck coefficient. Therefore the thermoelectric figure of merit, ZT, has been enhanced by over two orders of magnitude by the introduction of Mn into CuInSe 2 . These materials are p-type degenerate semiconductors, containing divalent Mn species as confirmed by X-ray photoelectron spectroscopy. The crystal structure of Mn-substituted CuInSe 2 , as well as related ternary and quaternary diamond-like semiconductors, can be viewed as a combination of an electrically conducting unit, the

The development of efficient and low-cost hydrogen evolution reaction electrocatalysts has been regarded as a promising approach to produce sustainable and clean fuels to solve the energy crisis and environmental problems. Herein, 3D hybrid Cu3P–Ni2P hexagonal nanosheet arrays are successfully prepared on nickel foam (Cu3P–Ni2P/NF). Benefiting from synergistic effects and strong chemical coupling existing at the interface, the Cu3P–Ni2P/NF electrode exhibits a low overpotential of 103 mV at a current density of 10 mA cm–2, which is 47 and 100 mV less than that for Ni2P/NF and Cu3P/NF, respectively. It also shows excellent electrochemical durability for long-term reaction in alkaline medium. The excellent electrocatalytic activity makes the Cu3P–Ni2P/NF as a promising cathode toward efficient hydrogen evolution via electrochemical water splitting.

First-principles calculations are employed to provide a fundamental understanding of the structural features and relative stability, mechanical and electronic properties and possible reactive route for osmium and ruthenium borides. The structural searches and calculations of the formation enthalpy identify a low-energy monoclinic phase for OsB3 with P2(1)/m symmetry, an orthorhombic phase for OsB4 with Pmmn symmetry, an orthorhombic phase for RuB3 with Pnma symmetry and a hexagonal phase for RuB4 with P63/mmc symmetry. Also, the structure transition at high pressure is also predicted for MB3 and MB4 (M = Os and Ru). Moreover, among the borides, orthorhombic RuB3 and OsB4 phases are predicted to be potential hard materials with estimated Vickers hardness values of 26.3 and 31.3 GPa, respectively. The analysis on the electronic properties and crystal orbital Hamilton population shows that the directional boron-boron networks, together with the strong metal-boron bonds, are responsible for their excellent mechanical properties. Relative enthalpy calculations with respect to possible constituents are also investigated to assess the prospects for phase formation and an attempt at high-pressure synthesis is suggested to obtain osmium and ruthenium tri- and tetra-borides.