Abstract Low thermal conductivity is an important materials property for thermoelectricity. The lattice thermal conductivity (LTC) can be reduced by introducing sublattice disorder through partial isovalent substitution. Yet, large-scale screening of materials has seldom taken this opportunity into account. The present study aims to investigate the effect of partial sublattice substitution on the LTC. The study relies on the temperature-dependent effective potential method based on forces obtained from density functional theory. Solid solutions are simulated within a virtual crystal approximation, and the effect of grain-boundary scattering is also included. This is done to systematically probe the effect of sublattice substitution on the LTC of 122 half-Heusler compounds. It is found that substitution on the three different crystallographic sites leads to a reduction of the LTC that varies significantly both between the sites and between the different compounds. Nevertheless, some common criteria are identified as most efficient for reduction of the LTC: The mass contrast should be large within the parent compound, and substitution should be performed on the heaviest atoms.It is also found that the combined effect of sublattice substitution and grain-boundary scattering can lead to a drastic reduction of the LTC. The lowest LTC of the current set of half-Heusler compounds is around 2 W/Km at 300 K for two of the parent compounds. Four additional compounds can reach similarly low LTC with the combined effect of sublattice disorder and grain boundaries. Two of these four compounds have an intrinsic LTC above ∼15 W/Km, underlining that materials with high intrinsic LTC could still be viable for thermoelectric applications.

Abstract Cu3N with a cubic crystal structure is obtained in this paper by the sputtering of Cu under N2 followed by annealing under NH3 : H2 at 400 ◦C, after which it was doped with iodine at room temperature resulting into p-type Cu3N with hole densities between 1016 and 1017 cm−3 .The Cu3N exhibited distinct maxima in differential transmission at ~2.01 eV and 1.87 eV as shown by ultrafast pump-probe spectroscopy, corresponding to the M and R direct energy band gaps in excellent agreement with density functional theory calculations, suggesting that the band gap is clean and free of mid-gap states. The Cu3N was gradually converted into optically transparent γ-CuI that had a hole density of 4 × 1017 cm−3 , mobility of 12 cm2/Vs and room temperature photoluminescence at 3.1 eV corresponding to its direct energy band gap. We describe the fabrication and properties of γ-CuI/TiO2/Cu3N and γ-CuI/Cu3N p-n heterojunctions that exhibited rectifying current-voltage characteristics, but no photogenerated current attributed to indirect recombination via shallow states in Cu3N and/or deep states in the γ-CuI consistent with the short (ps) lifetimes of the photoexcited electrons-holes determined from transient absorption–transmission spectroscopy.

Abstract Stoichiometric silicon carbide (SiC) thin films were grown using thermal chemical vapor deposition (TCVD) from the single source precursor 1,3,5-trisilacyclohexane (TSCH) on c-Si (100) substrates within an optimized substrate temperature window ranging from 650 to 850 ◦C. X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR) analyses revealed that the as-deposited films consisted of a Si-C matrix with a Si:C ratio of ~1:1. FTIR and photoluminescence (PL) spectrometry studies showed that films deposited ≥ 750 ◦C were defect- and H-free within the detection limit of the techniques used, while ellipsometry measurements yielded an as-grown SiC average refractive index of ~2.7, consistent with the reference value for the 3C-SiC phase. The exceptional quality of the films appears sufficient to overcome limitations associated with structural defects ranging from failure in high voltage, high temperature electronics to 2-D film growth. TSCH, a liquid at room temperature with good structural stability during transport and handling as well as high vapor pressure (~10 torr at 25 ◦C), provides a viable single source precursor for the growth of stoichiometric SiC without the need for post-deposition thermal treatment.

Abstract We present the synthesis and characterization of the iridium-based sulfide Ca1−x Ir4S6 (S2).Quality and phase analysis were conducted by means of energy-dispersive X-ray spectroscopy (EDXS) and powder X-ray diffraction (XRD) techniques. Structure analysis reveals a monoclinic symmetry with the space group C 1 2/m 1 (No. 12), with the lattice constants a = 15.030 (3) Å, b = 3.5747 (5) Å and c = 10.4572 (18) Å. Both X-ray diffraction and EDXS suggest an off-stoichiometry of calcium, leading to the empirical composition Ca1−x Ir4.0S6 (S2) [x = 0.23–0.33]. Transport measurements show metallic behavior of the compound in the whole range of measured temperatures. Magnetic measurements down to 1.8 K show no long range order, and Curie–Weiss analysis yields θCW = −31.4 K ,suggesting that the compound undergoes a magnetic state with short range magnetic correlations .We supplement our study with calculations of the band structure in the framework of the density functional theory.

Abstract In this article, the dielectric properties of poly (9-vinylcarbazole) (PVK) and ferrocene-doped PVK thin films are studied. The thin films were grown by the isothermal solution casting technique.Dielectric properties of grown films were studied as function of ferrocene concentration, frequency, and temperature. The relative permittivity (ε 0) is increased with increasing ferrocene percentage (~1%)due to the free charge carriers. The relative permittivity decreases for higher ferrocene percentage (~2%). However, the relative permittivity of PVK and ferrocene-doped PVK samples remains almost constant for studied temperature range (313–413 K). The frequency dependence of tan δ for all samples is studied. The frequency dependence of dielectric parameter exhibits frequency dispersion behavior, which suggests all types of polarization present in the lower frequency range. The loss tangent (tan δ) values are larger at higher temperatures in the low frequency region. However, the tan δ values at different temperatures are almost similar in the high frequency region. It is observed that the relative permittivity is maximum, dielectric loss is minimum, and AC conductivity is minimum for 1% ferrocene doped PVK as compared to pure PVK and 2% ferrocene doped PVK samples.