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Ultrafast Charge Carrier Dynamics in Vanadium Dioxide, VO: Nonequilibrium Contributions to the Photoinduced Phase Transitions.
J Phys Chem Lett
January 2025
Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, Virginia 22904, United States.
Vanadium oxide (VO) is an exotic phase-change material with diverse applications ranging from thermochromic smart windows to thermal sensors, neuromorphic computing, and tunable metasurfaces. Nonetheless, the mechanism responsible for its metal-insulator phase transition remains a subject of vigorous debate. Here, we investigate the ultrafast dynamics of the photoinduced phase transition in VO under low perturbation conditions.
View Article and Find Full Text PDFMolecular dynamics work on thermal conductivity of SiGe nanotubes.
J Mol Model
January 2025
School of Mechanics and Safety Engineering, Zhengzhou University, Zhengzhou, 450001, People's Republic of China.
Context: SiGe nanotubes (SiGeNTs) hold significant promise for applications in nanosolar cells, optoelectronic systems, and interconnects, where thermal conductivity is critical to performance. This study investigates the effects of length, diameter, temperature, and axial strain on the thermal conductivity of armchair and zigzag SiGeNTs through molecular dynamics simulations. Results indicate that thermal conductivity increases with sample length due to ballistic heat transport and decreases with temperature as phonon scattering intensifies.
View Article and Find Full Text PDFDirect Observation of Substantial Phonon Nonequilibrium Near Nanoscale Hotspots in Gallium Nitride.
Adv Sci (Weinh)
January 2025
School of Power and Mechanical Engineering, Wuhan University, Wuhan, Hubei, 430072, P. R. China.
Phonon modal nonequilibrium is believed to widely exist around nanoscale hotspots, which can significantly affect the performance of nano-electronic and optoelectronic devices. However, such a phenomenon has not been explicitly observed in 3D device semiconductors at the nanoscale. Here, by employing a tip-enhanced Raman thermal measurement approach, substantial phonon nonequilibrium in gallium nitride near sub-10 nm laser-excited hotspots is directly revealed for the first time.
View Article and Find Full Text PDFEffects of Intrinsic Defects on the Carrier Lifetime in CdZnTe: Insights from Ab Initio Calculations.
J Phys Chem Lett
January 2025
School of Physics, Nankai University, Tianjin 300071, China.
CdZnTe (CZT) has garnered substantial attention due to its outstanding performance in room-temperature semiconductor radiation detectors, where carrier transport properties are critical for assessing the detector performance. However, due to the complexities of crystal growth, CZT is prone to defects that affect carrier lifetime and mobility. To investigate how defects affect nonequilibrium carrier transport, nonadiabatic molecular dynamics (NAMD) is employed to examine six types of intrinsic defects and their impact on electron-hole (e-h) recombination.
View Article and Find Full Text PDFPhonon thermal transport in BiTe/SbTe monolayer superlattices: a neural network potential study.
Nanoscale
January 2025
Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education, School of Physics and Technology, Wuhan University, Wuhan 430072, People's Republic of China.
Superlattices are significant means to reduce the lattice thermal conductivity of thermoelectric materials and optimize their performance. In this work, using high-precision first-principles based neural network potentials combined with non-equilibrium molecular dynamics simulations and the phonon Boltzmann transport equation, the lattice thermal conductivities of BiTe monolayer and lateral BiTe/SbTe monolayer superlattices are thoroughly investigated. As the period length increases, the thermal conductivity shows a trend of an initial decrease followed by an increase, which aligns with conventional observations.
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