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Register a new userFour-phonon scattering diminishes the optical phonon contribution and isotope effect to thermal conductivity of III-V semiconductors
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Recent studies reveal that four-phonon scattering is generally important in determining thermal conductivities of solids. However, these studies have been focused on materials where thermal conductivity $kappa$ is dominated by acoustic phonons, and the impact of four phonon scattering, although significant, is still generally smaller than three-phonon scattering. In this work, taking AlSb as example, we demonstrated that four-phonon scattering is even more critical to three-phonon scattering as it diminishes optical phonon thermal transport, and therefore significantly reduces the thermal conductivities of materials in which optical branches have long three-phonon lifetimes. Also, our calculations show that four-phonon scattering can play an extremely important role in weakening the isotope effect on $kappa$. Specifically, four-phonon scattering reduces the room-temperature $kappa$ of the isotopically pure and natural-occurring AlSb by 70$%$ and 50$%$, respectively. The reduction for isotopically pure and natural-occurring c-GaN is about 34$%$ and 27$%$, respectively. For isotopically-pure w-GaN, the reduction is about 13$%$ at room temperature and 25$%$ at 400 K. These results provided important guidance for experimentalists for achieving high thermal conductivities in III-V compounds for applications in semiconductor industry.
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Motivated by recent experimental findings, we study the contribution of a quantum critical optical phonon branch to the thermal conductivity of a paraelectric system. We consider the proximity of the optical phonon branch to transverse acoustic phonon branch and calculate its contribution to the thermal conductivity within the Kubo formalism. We find a low temperature power law dependence of the thermal conductivity as $T^{alpha}$, with $1 < alpha < 2$, (lower than $T^3$ behavior) due to optical phonons near the quantum critical point. This result is in accord with the experimental findings and indicates the importance of quantum fluctuations in the thermal conduction in these materials.
FourPhonon is a computational package that can calculate four-phonon scattering rates in crystals. It is built within ShengBTE framework, which is a well-recognized lattice thermal conductivity solver based on Boltzmann transport equation. An adaptive energy broadening scheme is implemented for the calculation of four-phonon scattering rates. In analogy with $thirdorder.py$ in ShengBTE, we also provide a separate python script, $Fourthorder.py$, to calculate fourth-order interatomic force-constants. The extension module preserves all the nice features of the well-recognized lattice thermal conductivity solver ShengBTE, including good parallelism and straightforward workflow. In this paper, we discuss the general theory, program design, and example calculations on Si, BAs and $mathrm{LiCoO_2}$.
Bulk gallium oxide (Ga2O3) has been widely used in lasers, dielectric coatings for solar cells, deep-ultraviolet transistor applications due to the large band gap over 4.5 eV. With the miniaturization of electronic devices, atomically thin Ga2O3 monolayer has been unveiled recently, which features an asymmetric configuration with a quintuple-layer atomic structure. The superior stability, the strain-tunable electronic properties, high carrier mobility and optical absorption indicate the promising applications in the electronic and photoelectronic devices. However, the strict investigation of lattice thermal conductivity (kappa_L) of 2D Ga2O3 is still lacking, which has impeded the widespread use in practical applications. Here, we report the computational discovery of low kappa_L with a value of 10.28 W m-1 K-1 at 300 K in atomically thin Ga2O3. Unexpectedly, two quasi-acoustic shear phonon modes contribute as high as 27% to the kappa_L at 300 K, leading to 37% contribution of optical phonon modes, much larger than many other 2D materials. We also find that the quasi-acoustic shear mode can emerge in the system without van der Waals interactions. This work provides new insight into the nature of thermal transport in non-van der Waals monolayer materials and predicts a new low kappa_L material of potential interest for thermal insulation in transistor applications.
The heat transfer properties of the organic molecular crystal ${alpha}$-RDX were studied using three phonon-based thermal conductivity models. It was found that the widely used Peierls-Boltzmann model for thermal transport in crystalline materials breaks down for ${alpha}$-RDX. We show this breakdown is due to a large degree of anharmonicity that leads to a dominance of diffusive-like carriers. Despite being developed for disordered systems, the Allen-Feldman theory for thermal conductivity actually gives the best description of thermal transport. This is likely because diffusive carriers contribute to over 95% of the thermal conductivity in ${alpha}$-RDX. The dominance of diffusive carriers is larger than previously observed in other fully ordered crystalline systems. These results indicate than van-der Waals bonded organic crystalline solids conduct heat in a manner more akin to amorphous materials than simple atomic crystals.
The lattice thermal conductivity of crystalline Si nanowires is calculated. The calculation uses complete phonon dispersions, and does not require any externally imposed frequency cutoffs. No adjustment to nanowire thermal conductivity measurements is required. Good agreement with experimental results for nanowires wider than 35 nm is obtained. A formulation in terms of the transmission function is given. Also, the use of a simpler, nondispersive Callaway formula, is discussed from the complete dispersions perspective.
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