Macroscopic polarization and thermal conductivity of GaN

We theoretically investigated the effect of macroscopic polarization (sum of spontaneous and piezoelectric polarization) on the thermal conductivity of wurtzite GaN. Macroscopic polarization contributes to the effective elastic constant of the GaN and thus modifies the phonon group velocity. We used the revised phonon velocity to estimate the Debye frequency and temperature. Different phonon scattering rates were calculated as functions of the phonon frequency. The thermal conductivity of GaN was estimated using revised parameters such as the phonon velocity and phonon relaxation rate. The revised thermal conductivity at room temperature increased from 250 to 279 W m⁻¹ K⁻¹ due to macroscopic polarization. The method we developed can be used for thermal budget calculations for GaN optoelectronic devices.     

The effect of phonon anisotropic scattering on the thermal conductivity of silicon thin films at 300K and 400K

Previous studies have shown that anisotropy in phonon transport exist because of the difference in phonon dispersion relation due to different lattice directions, as observed by a difference in in-plane and cross-plane thermal conductivities. Our current work intends to study the effect of anisotropy scattering on silicon thermal conductivity at 300 K and 400 K. We adopt the Henyey and Greenstein probability density function in our phonon Monte Carlo simulation to investigate the effect of highly forward and backward scattering events. The impact of applying the anisotropy scattering using this approach is discussed in detail. While the forward and backward scattering will increase and decrease thermal conductivity respectively, the extent of the effect is non-linear such that forward scattering has a more obvious effect on thermal conductivity than backward scattering.     

Thermal conductivities of solid and liquid phases for neopentylglycol, aminomethylpropanediol and their binary alloy

The variations of thermal conductivities of solid phases versus temperature for neopentylglycol (NPG), 2-amino-2-methyl-1,3-propanediol (AMPD) and AMPD-42.2 mol% NPG alloy were measured with a radial heat flow apparatus. From the graphs of the solid phases thermal conductivity variations versus temperature, the thermal conductivities of the solid phases at their melting temperature and temperature coefficients for same materials were also found to be 0.22±0.01, 0.45±0.02 and 0.32±0.02 W/Km and 0.0047, 0.0031 and 0.0043 K⁻¹, respectively. The thermal conductivity ratios of liquid phase to solid phase for the same materials at their melting temperature are found to be 1.07, 1.12 and 0.74 with a Bridgman type directional solidification apparatus, respectively. Thus, the thermal conductivities of liquid phases for pure NPG, pure AMPD and AMPD-42.2 mol% NPG alloy at their melting temperature were evaluated to be 0.24, 0.50 and 0.23 W/Km, respectively, by using the values of solid phase thermal conductivities and the thermal conductivity ratios of liquid phase to solid phase.     

Effects of non-equilibrium polar optic phonons and the band non-parabolicity on small signal high-frequency hot electrons ac mobility in narrow gap semiconductors in high magnetic fields

The small signal high-frequency ac mobility of hot electrons in n-HgCdTe in the extreme quantum limit at low and high temperatures have been calculated considering the non-equilibrium phonon distribution as well as the thermal phonon distribution .The energy loss rate has been calculated considering only optical phonon scattering while the momentum loss rate has been calculated considering acoustic phonon scattering and piezoelectric scattering together with polar optical phonon scattering and separately considering only the polar optical scattering. The results have been discussed and compared. It has been observed that at 20 K, the normalized mobility considering all the three scattering mechanisms differs appreciably from that considering only the polar optical phonon scattering. However, at 77 K, there is no difference in the normalized mobility. This establishes the fact that at higher temperature, the effect of acoustic phonon scattering and piezoelectric coupling is negligible, compared to the polar optical phonon scattering. So the ac mobility considering only polar optical phonon scattering has been studied at 77 and 20 K. The ac mobility is found to remain constant up to 100 GHz and thereafter it started decreasing at higher frequencies at 77 K whereas the ac mobility reduces at much lower frequencies at lower temperature at lower field. The non-parabolicity of the band structure enhances the normalized mobility.     

Heat conduction in extended X-junctions of single-walled carbon nanotubes

Non-equilibrium molecular dynamics (NEMD) simulations are employed to investigate the longitudinal thermal conductivity of non-orthogonal extended X-junction (EX-junction) of single-walled carbon nanotubes (SWCNTs). Different from standard junctions of SWCNTs, two distinct jumps in the temperature profile around the EX-junction are observed, which are responsible for the larger temperature gradient and reduction in thermal conductivity when compared to standard X-junction. Quantum corrected results show that the longitudinal thermal resistance of the X-junction and EX-junction decreases monotonically with increasing temperature which makes the longitudinal thermal conductivity of the tube with junction less sensitive to temperature above 400 K comparing with the individual pristine tube. The origin of the significant decrease of thermal conductivity of EX-junction is discussed through phonon spectra analysis.     

The effect of a strong magnetic field on the binding energy and the photoionization process in quantum-well wires

Within the effective-mass approximation, we have investigated the influence of a strong magnetic field on the ground state binding energy and the photon energy dependence of the photoionization cross-section of a shallow donor impurity in a quasi-one-dimensional rectangular quantum wire with infinite and finite potential barriers, using a variational approach. It is found that the binding energy and the photoionization cross-section as a function of photon energy were drastically dependent on the sizes of the wire, the potential well heights and the applied magnetic field.     

Screening effect of Ti ions on the electrical conductivity and thermoelectric power of Mg ferrite

The samples Mg_1+xTi_xFe_2−2xO₄ were prepared in a single phase spinel structure as indicated from X-ray analysis. The preference of Mg²⁺ ions to the octahedral site decreases the ratio of the normal spinel in the investigated ferrite where the Mg²⁺ increases on the expense of the Fe³⁺ ions on the same site. The increase in the conductivity was found to be due to thermally activated mobility of charge carriers. The mobility data enhances the use of Verway model of conductivity which depends on the electron exchange between iron ions of different valences located on the same crystallographic sites. The existence of Ti⁴⁺ ions on the octahedral site screens the polarization and decreases the conductivity of the samples. Peculiar behavior was obtained for Ti content of 0.7 and 0.8 due to the presence of secondary phases.     

Dependence of thermal conductivity on electrical resistivity in Bismuth-Tellurides

The p-type (Bi_0.25Sb_0.75)₂Te₃ doped with 3-12 wt% excess Te alone and n-type Bi₂(Te_0.94Se_0.06)₃ codoped with 0.017-0.026 wt% Te and 0.068-0.102 wt% I were prepared by the Bridgman method, to produce intentionally polycrystalline. Some of the as-grown specimens were annealed, in order to prepare specimens with much different ρ. These polycrystalline specimens have almost the same degree of alignment of the c plane parallel to the freezing direction. The electrical rersistivity ρ and thermal conductivity κ were measured at 298 K along the freezing direction and κ was plotted as a function of ρ. As a result, the lattice components κ_ph obtained by subtracting the electronic component κ_el from the observed κ were found to decrease almost linearly with a decrease of ρ in both p- and n-type specimens, where κ_el was calculated using Wiedemann-Franz law. This tendency is consistent with the conventional result that κ_ph becomes negligible small in metals. The significant decrease in κ_ph with decrease in ρ is considered to be caused predominantly by the phonon scattering due to dopants. The relationship between κ_ph and ρ was first clarified in the intermediate region between the metal and insulator.     

Pressure-induced phase transition of zinc-blende AlN: An ab initio molecular dynamics study

An ab initio constant pressure technique is carried out to study the pressure-induced phase transition of the zinc blende AlN (aluminum nitride). A first order phase transformation into a rock salt structure is observed in the constant pressure simulations. The transformation is accompanied by an initial tetragonal distortion and a subsequent shearing, similar to that found in the other zinc blende structured materials. This phase transition should occur around 6.2 GPa based upon the enthalpy calculations.     

Thermoelectric properties of Ge-doped Bi85Sb15 alloys at low temperatures

Bulk polycrystalline Bi₈₅Sb_15−xGe_x (x=0, 0.5, 1, 1.5, 2) composites were prepared by mechanical alloying followed by pressureless sintering. The thermoelectric properties were studied in the temperature range of 77–300 K. The results indicate that increasing the Ge concentration causes the Seebeck coefficient to change sign from negative to positive. Moreover, it is found that the maximum value of the Seebeck coefficient can be precisely controlled with the Ge concentration. The maximum dimensionless figure of merit reaches 0.07 at 140 K. These results suggest that the preparation of p-type Bi–Sb alloys is possible by using the Ge-doping approach.     

The effect of a large SWNT diameter distribution on cesium intercalation

Vapor-phase intercalation of a single-walled carbon nanotube sample with Cs was carried out and monitored in situ by Raman spectroscopy. Results indicate that the endpoint of the intercalation was limited by small interstitial gaps in the nanotube bundles. These small-diameter gaps are present because of the significant number of small-diameter nanotubes (0.9-1.0 nm, as calculated from Raman radial breathing mode frequencies) present in the sample. It is not possible to determine from our Raman spectra whether the early endpoint is the result of diffusion limitation or the equilibrium energetics at the endpoint, although some diffusion limitation is observed near the beginning of the reaction. A simple geometric model for expansion of the nanotube bundles under intercalation is presented; this model reproduces, reasonably well, measured expansions reported by others and explains both diffusion- and equilibrium-limited mechanisms in terms of the larger lattice expansion required for smaller-diameter nanotubes. Staging of the intercalation process, in analogy with the staged intercalation of graphite intercalation compounds, is not observed. Instead, the transverse mode peaks undergo a gradual decrease in intensity and a gradual charge transfer- and electronic coupling-induced downshift.     

Negative boron isotope effect of a ‘2Δ’ gap peak in Raman spectra from non-magnetic borocarbide superconductors

The nickel borocarbides RNi₂B₂C, R=Y or Lu, have a superconducting T_c of 15-16 K and exhibit properties consistent with an anisotropic s-wave gap. We briefly review their properties. Electronic Raman scattering results are presented on YNi₂B₂C containing ¹¹B or ¹⁰B. In A_1g and B_1g Raman symmetries, there is no shift in the position of the ‘2Δ’ peak with B-isotope. There is a distinct negative shift, however, in B_2g symmetry. This is interpreted as a negative isotope shift for the gap Δ on that portion of the Fermi surface where the magnitude of the B_2g Raman vertex is large.     

Phonon focusing effect on thermal conductivity of hexagonal group III-nitrides and silicon carbide crystals

Thermal conductivity κ of 4H-, 6H-SiC and wurtzite GaN, InN, AlN crystals is calculated accounting phonon focusing effect at low temperatures with only diffusive phonon boundary scattering. The orientation dependence of thermal conductivity is similar in these materials. Thermal conductivity is enhanced in the direction of approximately 45^∘ to the c axis up to 27% for GaN, 24% for 6H-SiC, 32% for InN, and 9% for AlN compared to the isotropic case for the circular cross-section and finite-length samples. Contributions of transverse T1 and T2 modes are nearly the same, about 40–45%, while the focusing of T2 mode contributes essentially to the angular dependence of κ. We find that the phonon focusing does not change κ value (within 5%) in the direction of 60^∘ to the c axis in all hexagonal crystals studied so far.     

Local thermal conductivity of polycrystalline AlN ceramics measured by scanning thermal microscopy and complementary scanning electron microscopy techniques

The local thermal conductivity of polycrystalline aluminum nitride (AlN) ceramics is measured and imaged by using a scanning thermal microscope (SThM) and complementary scanning electron microscope (SEM) based techniques at room temperature.The quantitative thermal conductivity for the AlN sample is gained by using a SThM with a spatial resolution of sub-micrometer scale through using the 3ω method.A thermal conductivity of 308 W/m·K within grains corresponding to that of high-purity single crystal AlN is obtained.The slight differences in thermal conduction between the adjacent grains are found to result from crystallographic misorientations,as demonstrated in the electron backscattered diffraction.A much lower thermal conductivity at the grain boundary is due to impurities and defects enriched in these sites,as indicated by energy dispersive X-ray spectroscopy.     

Microstructure and thermoelectric properties of Zn1−xAlxO ceramics fabricated by spark plasma sintering

Al-doped ZnO powders were synthesized via solid reaction between Zn(OH)₂ and Al(OH)₃ and consolidated by spark plasma sintering (SPS) to fabricate fine-grained Zn_1−xAl_xO ceramics as a thermoelectric material. X-ray diffraction and spectrophotometer experiments revealed that Al doping into ZnO is enhanced by the present process, and consequently the SPS-processed Zn_1−xAl_xO samples show significantly improved electrical conductivity as compared with those prepared via mixing ZnO and Al₂O₃ oxide powders. Because of the combined effect of Al doping and grain refinement, the present Zn_1−xAl_xO ceramics show much lower thermal conductivity, which also results in an enhanced dimensionless figure of merit (ZT), than un-doped ZnO oxides prepared also by SPS.     

Compositional effects on the optical and thermal properties of sodium borophosphate glasses

A series of sodium borophosphate glasses of the composition (1−x)NaPO₃−xB₂O₃ have been synthesised from Na₂CO₃, B₂O₃ and P₂O₅ and their optical and thermal properties investigated. The results show that refractive index (n) and glass transition temperature (T_g) show a maximum at about B/(B+P)=0.6 while thermal expansion coefficient (α) and thermo-optic coefficient (dn/dT) change monotonically with the B/(B+P) ratio. These observations can be interpreted based on the incorporation of BO₃ and BO₄ units into the glass structural network.     

The effect of particle size on the thermal conductivity of alumina nanofluids

We present new data for the thermal conductivity enhancement in seven nanofluids containing 8–282 nm diameter alumina nanoparticles in water or ethylene glycol. Our results show that the thermal conductivity enhancement in these nanofluids decreases as the particle size decreases below about 50 nm. This finding is consistent with a decrease in the thermal conductivity of alumina nanoparticles with decreasing particle size, which can be attributed to phonon scattering at the solid–liquid interface. The limiting value of the enhancement for nanofluids containing large particles is greater than that predicted by the Maxwell equation, but is predicted well by the volume fraction weighted geometric mean of the bulk thermal conductivities of the solid and liquid. This observation was used to develop a simple relationship for the thermal conductivity of alumina nanofluids in both water and ethylene glycol.     

The effects of annealing on Au/pyronine-B/MD n-InP Schottky structure

Thin film of non-polymeric organic compound pyronine-B has been fabricated on moderately doped (MD) n-InP substrate as an interfacial layer using spin coating technique for the electronic modification of Au/MD n-InP Schottky contact. The electrical characteristics have been determined at room temperature. The barrier height and the ideality factor values for Au/pyronine-B/MD n-InP Schottky diode have been obtained from the forward bias I-V characteristics at room temperature as 0.60 eV and 1.041; 0.571 and 1.253 eV after annealing at 100 and 250 °C, respectively. An increase in annealing temperature at the Au/n-InP Schottky junction is shown to increase the reverse bias leakage current by about one order of magnitude and decrease the Schottky barrier height by 0.027 eV. Furthermore, the barrier height values for the Au/pyronine-B/MD n-InP Schottky diode have also been obtained from the C-V characteristics at room temperature as 1.001 and 0.709 eV after annealing at 100 and 250 °C, respectively. Finally, it was seen that the diode parameters changed with increase in the annealing temperature.     

Effect of Bi-doping and Mg-excess on the thermoelectric properties of Mg2Si materials

In this work, Bi-doped magnesium silicide compounds were prepared by applying a combination of both, short-time ball milling and heating treatment. The effect of Mg excess was also studied, aiming towards further improvement in thermoelectric properties. The structural modifications of all materials were followed by Powder X-ray diffraction and Scanning Electron Microscopy. Highly dense pellets of Mg₂Si_1−xBi_x (0≤x≤0.035) and Mg_2+δSi_0.975Bi_0.025 (δ=0.04, 0.06 and 0.12) were fabricated via hot pressing and studied in terms of Seebeck coefficient, electrical and thermal conductivities and free carrier concentration. Their thermoelectric performance, at high temperature range, is presented and the maximum value of the dimensionless-figure-of-merit (ZT) is found to be 0.68 at 810 K, for Mg₂Si_0.97Bi_0.03.     

Low-temperature lattice thermal expansion of the II-VI semiconductor ZnSe

The low-temperature lattice thermal expansion of the wide gap semiconductor ZnSe is investigated using the quasi-harmonic theory of thermal expansion. The generalized Grüneisen parameters (GPs) of the elastic waves propagating in different directions with respect to the [001] crystallographic axis are calculated using the second-and third-order elastic constants. The values of the generalized GPs γ_j are generally positive except for γ₂ from θ=25 to 65°. The Brugger gamma is calculated and the low-temperature limit of the Grüneisen gamma is determined using the procedure of Menon and Rao. The low-temperature limit has been obtained as 0.46 for ZnSe. The volume expansion is expected to be positive down to absolute zero for ZnSe, since is positive.