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1. Thermal conductivity of hexagonal BC ₂ P – a first-principles study

   https://doi.org/10.1039/d0ra08444a  

   Muthaiah, Rajmohan; Tarannum, Fatema; Annam, Roshan Sameer; Nayal, Avinash Singh; Danayat, Swapneel; Garg, Jivtesh (November 2020, RSC Advances)

   null (Ed.)

   In this work, we report a high thermal conductivity ( k ) of 162 W m −1 K −1 and 52 W m −1 K −1 at room temperature, along the directions perpendicular and parallel to the c -axis, respectively, of bulk hexagonal BC 2 P (h-BC 2 P), using first-principles calculations. We systematically investigate elastic constants, phonon group velocities, phonon linewidths and mode thermal conductivity contributions of transverse acoustic (TA), longitudinal acoustic (LA) and optical phonons. Interestingly, optical phonons are found to make a large contribution of 30.1% to the overall k along a direction perpendicular to the c -axis at 300 K. BC 2 P is also found to exhibit high thermal conductivity at nanometer length scales. At 300 K, a high k value of ∼47 W m −1 K −1 is computed for h-BC 2 P at a nanometer length scale of 50 nm, providing avenues for achieving efficient nanoscale heat transfer. 

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2. Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

   https://doi.org/10.1039/d0cp03690k  

   Muthaiah, Rajmohan; Garg, Jivtesh (September 2020, Physical Chemistry Chemical Physics)

   null (Ed.)

   Breakdown of Fourier law of heat conduction at nanometer length scales significantly diminishes thermal conductivity, leading to challenges in thermal management of nanoelectronic applications. In this work we demonstrate using first-principles computations that biaxial strain can enhance k at a nanoscale in boron phosphide (BP), yielding nanoscale k values that exceed even the bulk k value of silicon. At a length scale of L = 200 nm, k of 4% biaxially strained BP is enhanced by 25% to a value of 150.4 W m −1 K −1 , relative to 120 W m −1 K −1 computed for unstrained BP at 300 K. The enhancement in k at a nanoscale is found to be due to the suppression of anharmonic scattering in the higher frequency range where phonon meanfreepaths are in nanometers, mediated by an increase in the phonon band gap in strained BP. Such a suppression in scattering enhances the meanfreepaths in the nanometer regime, thus enhancing nanoscale k . First-principles computations based on deriving harmonic and anharmonic force interactions from density-functional theory are used to provide detailed understanding of the effect in terms of individual scattering channels. 

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3. Thickness dependent thermal conductivity of strontium titanate thin films on silicon substrate

   https://doi.org/10.1116/6.0003320  

   Annam, Roshan Sameer; Danayat, Swapneel; Nayal, Avinash; Tarannum, Fatema; Chrysler, Matthew; Ngai, Joseph; Jiang, Jiechao; Schmidt, Aaron J.; Garg, Jivtesh (March 2024, Journal of Vacuum Science & Technology A)

   Perovskite materials, of which strontium titanate (STO) and its thin films are an example, have attracted significant scientific interest because of their desirable properties and the potential to tune thermal conductivity by employing several techniques. Notably, strontium titanate thin films on silicon (Si) substrates serve as a fundamental platform for integrating various oxides onto Si substrates, making it crucial to understand the thermal properties of STO on Si. This work investigates the thermal conductivity of STO thin films on an Si substrate for varying film thicknesses (12, 50, 80, and 200 nm) at room temperature (∼300 K). The thin films are deposited using molecular beam epitaxy on the Si substrate and their thermal conductivity is characterized using the frequency domain thermoreflectance (FDTR) method. The measured values range from 7.4 ± 0.74 for the 200 nm thick film to 0.8 ± 0.1 W m−1 K−1 for the 12 nm thick film, showing a large effect of the film thickness on the thermal conductivity values. The trend of the values is diminishing with the corresponding decrease in the thin film thickness, with a reduction of 38%–93% in the thermal conductivity values, for film thicknesses ranging from 200 to 12 nm. This reduction in the values is relative to the bulk single crystal values of STO, which may range from 11 to 13.5 W m−1 K−1 [Yu et al., Appl. Phys. Lett. 92, 191911 (2008) and Fumega et al., Phys. Rev. Mater. 4, 033606 (2020)], as measured by our FDTR-based experiment. The study also explores the evaluation of volumetric heat capacity (Cp). The measured volumetric heat capacity for the 200 nm thin film is 3.07 MJ m−3 K−1, which is in reasonable agreement with the values available in the literature. 

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4. Thermal properties of copper nanoparticles at different sintering stages governed by nanoscale heat transfer

   https://doi.org/10.1016/j.addlet.2022.100114  

   Jeong, Jihoon; Wang, Yaguo (February 2023, Additive Manufacturing Letters)

   Utilizing metal nanoparticles (NPs) in Additive Manufacturing (AM) enables fabricating parts with submicrometer resolution. The thermal properties of metal NPs are drastically different from their bulk and micronsize counterparts due to nanoscale thermal transport effects, e.g. ballistic phonon/electron transport instead of diffusive transport described by Fourier’s Law. Rough estimation of metal NPs’ thermal properties with bulk values will inevitably cause large errors for AM applications, because thermal properties evolve along with the sintering process. In this study, thermal properties of 100 nm Cu NPs are examined at different sintering stages. Effective density is measured between 3500 and 5300 kg/m 3 at a sintering temperature range of 100 and 400 °C, and the sintering of Cu NPs is determined to be around 300 °C using Thermogravimetry analysis (TGA) with Differential Scanning Calorimeter (DSC). A picosecond Transient Thermoreflectance (ps-TTR) technique is employed to measure the effective thermal conductivity of Cu NPs, which jumps from 18.5 ± 0.8 W/m ∙K to 26.8 ± 2.1 W/m ⋅K onset of sintering around 300 °C. These values are less than 1/10 of the bulk value (398 W/m ⋅K). The effective thermal conductivity is almost independent on porosity except in the temperature range close to 300 °C, which comes from two factors related with nanoscale thermal transport: (i) ballistic electron transport is important in particles with size comparable with electron mean free path; (ii) effective thermal conductivity is dominated by interface scattering on particles surfaces. Our results provide insights about the importance on accurate characterization of thermal properties in metal nanoparticles due to the nanoscale phenomena. 

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5. High thermal conductivity and ultrahigh thermal boundary conductance of homoepitaxial AlN thin films

   https://doi.org/10.1063/5.0078155  

   Alvarez-Escalante, Gustavo; Page, Ryan; Hu, Renjiu; Xing, Huili_Grace; Jena, Debdeep; Tian, Zhiting (January 2022, APL Materials)

   Wurtzite aluminum nitride (AlN) has attracted increasing attention for high-power and high-temperature operations due to its high piezoelectricity, ultrawide-bandgap, and large thermal conductivity k. The k of epitaxially grown AlN on foreign substrates has been investigated; however, no thermal studies have been conducted on homoepitaxially grown AlN. In this study, the thickness dependent k and thermal boundary conductance G of homoepitaxial AlN thin films were systematically studied using the optical pump–probe method of frequency-domain thermoreflectance. Our results show that k increases with the thickness and k values are among the highest reported for film thicknesses of 200 nm, 500 nm, and 1 μm, with values of 71.95, 152.04, and 195.71 W/(mK), respectively. Our first-principles calculations show good agreement with our measured data. Remarkably, the G between the epilayer and the substrate reported high values of 328, 477, 1180, and 2590 MW/(m2K) for sample thicknesses of 200 nm, 500 nm, 1 μm, and 3 μm, respectively. The high k and ultrahigh G of homoepitaxially grown AlN are very promising for efficient heat dissipation, which helps in device design and has advanced applications in micro-electromechanical systems, ultraviolet photonics, and high-power electronics. 

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