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We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…
The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…
The negative thermal expansion (NTE) materials, which can act as thermal-expansion compensators to counteract the positive thermal expansion, have great applications merit in precision engineering. However, the exploration of NTE behavior…
GaN/AlN interfaces are essential in advanced high-power and high-frequency electronic devices, where effective thermal management is crucial for optimal performance and reliability. This work investigates the thermal boundary conductance…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
A theoretical investigation of the excess energy dissipation of highly excited photoinjected electrons in both wurtzite and zincblende GaN is presented. The calculations are performed by solving numerically coupled quantum transport…
Thermal errors in machine tools significantly impact machining precision and productivity. Traditional thermal error correction/compensation methods rely on measured temperature-deformation fields or on transfer functions. Most existing…
Antiferromagnetic materials are exciting quantum materials with rich physics and great potential for applications. It is highly demanded of the accurate and efficient theoretical method for determining the critical transition temperatures,…
Results solving the long standing puzzle regarding the phase diagram and the pressure evolution of the melting temperature Tm(P) of gallium nitride (GaN), the most promising semiconducting material for innovative modern electronic…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
The wide bandgap, high-breakdown electric field, and high carrier mobility makes GaN an ideal material for high-power and high-frequency electronics applications such as wireless communication and radar systems. However, the performance and…
We report on thermal transport properties of wurtzite GaN in the presence of dislocations, by using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration were analyzed and found to reduce…
The maximal value of thermal conductivity \kappa_{max} of the perfect wurzite GaN crystal containing isotopes of natural abundance is estimated. Our upper limit of \kappa=4800 W/Km at T_{max}=32 K is smaller than calculated by Liu and…
Characterizing the temperature-dependent thermal conductivity is challenging because the property varies strongly with temperature and reliable heat flow measurement, not just temperature sensing, is difficult under experimental conditions.…
Gallium oxide (Ga2O3) is a wide-bandgap semiconductor with promising applications in high-power and high-frequency electronics. However, its complex polymorphic nature poses substantial challenges for fundamental studies, particularly in…
Outstanding wide-bandgap semiconductor material such as gallium nitride (GaN) has been extensively utilized in power electronics, radiofrequency amplifiers, and harsh environment devices. Due to its quantum confinement effect in enabling…
Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…
To develop effective thermal management strategies for GaN transistors, it is essential to accurately predict the device junction temperature. Since the width of the heat generation in the devices is comparable to phonon mean free paths of…