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As a wide bandgap semiconductor, diamond holds both excellent electrical and thermal properties, making it highly promising in the electrical industry. However, its hole mobility is relatively low and dramatically decreases with increasing temperature, which severely limits further applications. Herein, we proposed that the hole mobility can be efficiently enhanced via slight compressive shear strain along the [100] direction, while the improvement via shear strain along the [111] direction is marginal. This impressive distinction is attributed to the deformation potential and the elastic compliance matrix. The shear strain breaks the symmetry of the crystalline structure and lifts the band degeneracy near the valence band edge, resulting in a significant suppression of interband electron-phonon scattering. Moreover, the hole mobility becomes less temperature-dependent due to the decrease of electron scatterings from high-frequency acoustic phonons. Remarkably, the in-plane hole mobility of diamond is increased by approximately 800% at 800 K with a 2% compressive shear strain along the [100] direction. The efficient shear strain strategy can be further extended to other semiconductors with face-centered cubic geometry., Comment: 7 pages, 4 figures

Accurately assessing the impact of electron-phonon interaction (EPI) on the lattice thermal conductivity of semiconductors is crucial for the thermal management of electronic devices and a unified physical understanding of this issue is highly desired. In this work, we predict the lattice thermal conductivities of typical direct and indirect bandgap semiconductors accounting for EPI based on mode-level first-principles calculations. It is found that EPI has a larger effect on the lattice thermal conductivity of $p$-type doping compared to $n$-type doping in the same semiconductor at high charge carrier concentrations. The stronger EPI in $p$-type doping is attributed to the relatively higher electron density of states caused by the relatively larger $p$-orbital component. Furthermore, EPI has a stronger influence on the lattice thermal conductivity of $n$-type indirect bandgap semiconductors than $n$-type direct bandgap semiconductors. This is attributed to the relatively lower electron density of states in direct bandgap semiconductors stemming from the $s$-orbital component. This work reveals that there exist diverse responses in lattice thermal conductivity of $n$-type/$p$-type semiconductors, which can be attributed to asymmetric EPIs., Comment: 8 pages,5 figures

4H-Silicon Carbide (4H-SiC) possesses a high Baliga figure of merit, making it a promising material for power electronics. However, its applications are limited by its low hole mobility. Herein, we found that the hole mobility of 4H-SiC is mainly limited by the strong interband electron-phonon scattering using mode-level first-principles calculations. Our research indicates that applying compressive strain can reverse the sign of crystal-field splitting and change the ordering of electron bands close to the valence band maximum. Therefore, the interband electron-phonon scattering is severely suppressed, and the out-of-plane hole mobility of 4H-SiC can be enhanced by 200% with 2% uniaxial compressive strain applied. This work provides new insights into the electron transport mechanisms in semiconductors and suggests a strategy to improve hole mobility that could be applied to other semiconductors with hexagonal crystalline geometries., Comment: 22 pages, 4 figures

Two-dimensional gallium nitride (2D-GaN) has great potential in power electronics and optoelectronics. Heat dissipation is a critical issue for these applications of 2D-GaN. Previous studies showed that higher-order phonon-phonon scattering has extremely strong effects on the lattice thermal conductivity of 2D-GaN, which exhibits noticeable discrepancies with lattice thermal conductivity calculated from molecular dynamics. In this work, it is found that the fourth-order interatomic force constants (4th-IFCs) of 2D-GaN are quite sensitive to atomic displacement in the finite different method. The effects of the four-phonon scattering can be severely overestimated with non-convergent 4th-IFCs. The lattice thermal conductivity from three-phonon scattering is reduced by 65.6% due to four-phonon scattering. The reflection symmetry allows significantly more four-phonon processes than three-phonon processes. It was previously thought the electron-phonon interactions have significant effects on the lattice thermal conductivity of two-dimensional materials. However, the effects of phonon-electron interactions on the lattice thermal conductivity of both n-type and p-type 2D-GaN at high charge carrier concentrations can be neglected due to the few phonon-electron scattering channels and the relatively strong four-phonon scattering., Comment: 6 pages, 3 figures

Wurtzite gallium nitride (GaN) has great potential for high-frequency and high-power applications due to its excellent electrical and thermal transport properties. However, enhancing the performance of GaN-based power electronics relies on heavy doping. Previous studies showed that electron-phonon interactions have strong effects on the lattice thermal conductivity of GaN due to the Fr\"ohlich interaction. Surprisingly, our investigation reveals weak effects of electron-phonon interactions on the lattice thermal conductivity of n-type GaN at ultra-high electron concentrations and the impact of the Fr\"ohlich interaction can be ignored. The small phonon-electron scattering rate is attributed to the limited scattering channels, quantified by the Fermi surface nesting function. In contrast, there is a significant reduction in the lattice thermal conductivity of p-type GaN at high hole concentrations due to the relatively larger Fermi surface nesting function. Meanwhile, as p-type GaN has relatively smaller electron-phonon matrix elements, the reduction in lattice thermal conductivity is still weaker than that observed in p-type silicon. Our work provides a deep understanding of thermal transport in doped GaN and the conclusions can be further extended to other wide-bandgap semiconductors, including $\beta$-Ga2O3, AlN, and ZnO.

Metallic nanostructures (the nanofilms and nanowires) are widely used in electronic devices, and their thermal transport properties are crucial for heat dissipation. However, there are still gaps in understanding thermal transport in metallic nanostructures, especially regarding the size effect and validity of the Wiedemann-Franz law. In this work, we perform mode-by-mode first-principles calculations combining the Boltzmann transport equation to understand thermal transport in metallic nanostructures. We take the gold (Au) and tungsten (W) nanostructures as prototypes. It is found that when the size of nanostructures is on the order of several tens of nanometers, the electronic/phonon thermal conductivity is smaller than the bulk value and decreases with size. The phonon contribution increases in nanostructures for those metals with small bulk phonon thermal conductivity (like Au), while the phonon contribution may increase or be suppressed in nanostructures for those metals with large bulk phonon thermal conductivity (like W). By assuming that the grain boundary does not induce inelastic electron-phonon scattering, the Wiedemann-Franz law works well in both Au and W nanostructures if the Lorentz ratio is estimated using electronic thermal conductivity. The Wiedemann-Franz law also works well in Au nanostructures when the Lorentz ratio is estimated by total thermal conductivity., Comment: 22 pages, 9 figures

Metallic transition-metal nitrides (TMNs) are promising conductive ceramics for many applications, whose thermal transport is of great importance in device design. It is found metallic TiN and HfN hold anomalous thermal transport behaviors compared to common metals and nonmetallic TMNs. They have extremely large intrinsic phonon thermal conductivity mainly due to the large acoustic-optic phonon frequency gaps. The phonon thermal conductivity is reduced by two orders of magnitude as the phonon-isotope and phonon-electron scatterings are considered, which also induce the nontrivial temperature-independent behavior of phonon thermal conductivity. Nesting Fermi surfaces exist in both TiN and HfN, which cause the strong electron-phonon coupling strengths and heavily harm the transport of phonons and electrons. The phonon component takes an abnormally large ratio in total thermal conductivity, as 29% for TiN and 26% for HfN at 300 K. The results for thin films are also presented and it is shown that the phonon thermal conductivity can be efficiently limited by size. Our findings provide a deep understanding on the thermal transport in metallic TMNs and expand the scope of heat conduction theory in metal.

Electronic and phononic thermal conductivity are involved in the thermal conduction for metals and Wiedemann-Franz law is usually employed to predict them separately. However, Wiedemann-Franz law is shown to be invalid at intermediate temperatures. Here, to obtain the accurate thermal conductivity and Lorenz ratio for metals, the momentum relaxation time is used for electrical conductivity and energy relaxation time for electronic thermal conductivity. The mode-level first-principles calculation is conducted on two representative metals copper and aluminum. It is shown that the method can correctly predict electrical transport coefficients from 6 to 300 K. Also, the anomalous Lorenz ratio is observed within the present scheme, which has significant departure from the Sommerfeld value. The calculation scheme can be expanded to other metallic systems and is valuable in a better understanding of the electron dynamics and transport properties of metals.

While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature conditions. Most previous studies only focused on the phononic contribution, and neglected the electronic part. Meanwhile, the treatment on phonon transport is not rigorous as a few ingredients, such as four-phonon scatterings, phonon renormalization and thermal expansion, are ignored. In this paper, we present a Boltzmann transport equation study on high-temperature thermal conduction in bulk silicon by considering the effects of both phonons and electrons, and explore the role of the missing parts in the previous studies on the thermal conductivity at elevated temperature. For the phonon transport, four-phonon scattering is found to considerably reduce the thermal conductivity when the temperature is larger than 700 K, while the effects of phonon renormalization and thermal expansion on phononic thermal conductivity are negligible. Bipolar contribution to the electronic thermal conductivity calculated from first-principles is implemented for the first time. More than 25% of heat is shown to be conducted by electrons at 1500 K. The computed total thermal conductivity of silicon faithfully reproduces the measured data. The approach presented in this paper is expected to be applied to other high-temperature functional materials, and the results could serve as benchmarks and help to explain the high-temperature phonon and electron transport phenomena., Comment: 6 figures, 23 pages

Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent electron and phonon thermal conductivities of 18 different metals at room-temperature from first-principles. Our first-principles predictions, in general, agree well with experimental data. We find that the phonon thermal conductivity is in the range of 2 - 18 $W/mK$, which accounts for 1% - 40% of the total thermal conductivity. It is also found that the phonon thermal conductivities in transition metals and transition-intermetallic-compounds (TICs) are non-negligible compared to noble metals due to their high phonon group velocities. Besides, the electron-phonon coupling effect on phonon thermal conductivity in transition metals and intermetallic compounds is stronger than that of nobles, which is attributed to the larger electron-phonon coupling constant with a high electron density of state within Fermi window and high phonon frequency. The noble metals have higher electron thermal conductivities compared to transition metals and TICs, which is mainly due to the weak electron-phonon coupling in noble metals. It is also shown that the Lorenz ratios of transition metals and transition-intermetallic-compounds hold larger deviations from the Sommerfeld value $L_0=2.44 \times 10^{-8} W \Omega K^{-2}$. We also find the mean free paths (MFPs) for phonon (within 10 nm) are smaller than those of electron (5 - 25 nm). The electrical conductivity and electron thermal conductivity are strongly related to the MFPs of the electron., Comment: 23pages,10 figures, 2 tables

Recently, it has been found that crystalline tin selenide (SnSe) holds great potential as a thermoelectric material due to its ultralow thermal conductivity and moderate electronic transport performance. As thermoelectric application usually requires doped material, charge carriers can play a role in the thermal transport in doped SnSe, but such an effect has not been clearly elucidated in previous theoretical and experimental studies. Here we performed a fully first-principles study on the effects of electrons to the thermal transport in doped SnSe. The electron-phonon coupling (EPC) effects on both phonons and charge carriers were considered using the mode specific calculation in our work. It is found that for phonons, EPC are weak compared to the intrinsic phonon-phonon scattering even at high carrier concentrations and thus have negligible effects on the lattice thermal conductivity. The electronic thermal conductivity is not negligible when the carrier concentration is higher than $10^{19} cm^{-3}$ and the values can be as high as 1.55, 1.45 and 1.77 $Wm^{-1}K^{-1}$ on a, b and c axes, respectively, for $10^{20} cm^{-3}$ electron concentration at 300K. The Lorenz number of SnSe is also calculated and it is dependent on crystal orientations, carrier concentrations, and carrier types. The simple estimation of electronic thermal conductivity using Wiedemann-Franz law can cause large uncertainties for doped SnSe.

The ultra-low thermal conductivity (~0.3 Wm-1K-1) of amorphous epoxy resins significantly limits their applications in electronics. Conventional top-down methods e.g. electrospinning usually result in aligned structure for linear polymers thus satisfactory enhancement on thermal conductivity, but they are deficient for epoxy resin polymerized by monomers and curing agent due to completely different cross-linked network structure. Here, we proposed a bottom-up strategy, namely parallel-linking method, to increase the intrinsic thermal conductivity of bulk epoxy resin. Through equilibrium molecular dynamics simulations, we reported on a high thermal conductivity value of parallel-linked epoxy resin (PLER) as 0.80 Wm-1K-1, more than twofold higher than that of amorphous structure. Furthermore, by applying uniaxial tensile strains along the intra-chain direction, a further enhancement in thermal conductivity was obtained, reaching 6.45 Wm-1K-1. Interestingly, we also observed that the inter-chain thermal conductivities decrease with increasing strain. The single chain of epoxy resin was also investigated and, surprisingly, its thermal conductivity was boosted by 30 times through tensile strain, as high as 33.8 Wm-1K-1. Our study may provide a new insight on the design and fabrication of epoxy resins with high thermal conductivity.