Article
Chemistry, Multidisciplinary
Hans Jurgen von Bardeleben, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov
Summary: The nitrogen-vacancy (NV) center in 3C-SiC, akin to the NV center in diamond, has competitive properties and significant technological advantages for qubit applications. Its strong variation of the zero-field splitting also allows for nanoscale thermal sensing applications.
Article
Physics, Applied
George Mace
Summary: In this paper, the electron-phonon coupling properties of NaSnSb topological material were investigated, with a predominant role of the low phonon branch in the EPC constant lambda. NaSnSb can maintain its EPC strength with a slight compression of the Na-Sb atomic distance along the z-axis, while further compression or stretching would weaken its EPC strength. Under pressure in the range of 2 GPa, the superconducting transition temperature of NaSnSb behaves similarly to FeSe, with a local minimum at 1 GPa and a maximum at 1.5 GPa. Both compression of z(Na-Sb) and pressure induce phonon softening in NaSnSb, with the former being three-dimensional and the latter being two-dimensional.
SUPERCONDUCTOR SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Cassidy M. Atkinson, Matthew C. Guziewski, Shawn P. Coleman, Sanjeev K. Nayak, S. Pamir Alpay
Summary: This study provides a detailed investigation on the formation energies of point defects and the stability of various dopants in bulk cubic silicon carbide and in grain boundaries, as well as the driving force of dopants towards grain boundaries. The results show different behaviors of dopants in grain boundaries, offering a chemical landscape for targeted materials development.
Article
Physics, Applied
Ho Ngoc Nam, Katsuhiro Suzuki, Akira Masago, Tien Quang Nguyen, Hikari Shinya, Tetsuya Fukushima, Kazunori Sato
Summary: The development of flexible thermoelectric devices has gained increasing attention, and this study focuses on the material design of Ag2S1-xSex. The electronic and transport properties of this key material are investigated using first-principles calculations and Boltzmann equations. The effect of Se alloying on electron structure and carrier concentration is discussed, and the electron-phonon coupling approximation is used to predict the transport properties of semiconductors in thermoelectric applications.
APPLIED PHYSICS LETTERS
(2022)
Article
Physics, Multidisciplinary
Jinsoo Park, Jin-Jian Zhou, Yao Luo, Marco Bernardi
Summary: Developing a microscopic understanding of spin decoherence is crucial for advancing quantum technologies. In this study, the authors present a computational approach that unifies the modeling of two main sources of phonon-induced spin decoherence and enables accurate predictions of spin relaxation and precession in semiconductors. Their findings highlight the significant role of vertex correction in the electron spin dynamics in solids, providing insights for the development of spin-based quantum technologies.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Honghui Shang, Jinlong Yang
Summary: The electron-phonon renormalization in molecules has been investigated, showing that it is related to the electronic structure properties of the molecules.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Natalya S. Fedorova, Andrea Cepellotti, Boris Kozinsky
Summary: This study uncovers a new phenomenon where the electrical conductivity decreases with carrier concentration, the Seebeck coefficient reverses sign even at high doping, and the power factor exhibits an unusual second peak in materials with multiple bands crossing near the Fermi level. The origin and magnitude of this effect are explained, and general design rules for enhancing performance in thermoelectric materials are identified.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Thermodynamics
Biao Wang, Xingchun Xu, Yurong He, Nikolay Rodionov, Jiaqi Zhu
Summary: This study investigated the effects of stress, temperature, isotope purity, and feature size on the thermal conductivity of diamond using a first-principles method. The sensitivity to size effects of the thermal conductivity of uniaxially strained diamond differed according to the scale. Isotope purification did not significantly affect the variation rule of the thermal conductivity of strained diamond.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Materials Science, Multidisciplinary
Zhi Li, Hongyao Xie, Shiqiang Hao, Yi Xia, Xianli Su, Mercouri G. Kanatzidis, Christopher Wolverton, Xinfeng Tang
Summary: In BaSnS2, optical phonons dominate the lattice thermal conductivity due to their high group velocities and unique arrangement in SnS3 tetrahedra. This study reveals that over 68% of the lattice thermal conductivity in BaSnS2 is contributed by optical phonons, highlighting the potential for further experimental investigations as an intrinsic low-KL material.
Article
Chemistry, Physical
Jacob L. Shelton, Kathryn E. Knowles
Summary: Polaron formation following optical absorption is a crucial process that affects the photophysical properties of transition metal oxide semiconductors. This study demonstrates the feasibility of directly populating band edge polaronic states in hematite and reveals their temperature evolution through first-principles electron-phonon computations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Kirill N. Boldyrev, Vadim S. Sedov, Danny E. P. Vanpoucke, Victor G. Ralchenko, Boris N. Mavrin
Summary: The vibrational behavior of the germanium-vacancy (GeV) in diamond has been studied using photoluminescence spectrum and first-principles modeling. Two localized modes associated with the GeV center and neighboring carbon atoms have been identified, corresponding to the observed features in the photoluminescence spectrum.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Physical
Dongliang Ding, Shiyu Zhang, Haoyu Liang, Xu Wang, Ya Wu, Yuanming Ye, Zhenguo Liu, Qiuyu Zhang, Guangzhao Qin, Yanhui Chen
Summary: This study reports a novel method to prepare highly through-plane thermally conductive silicone rubber composites with vertically aligned silicon carbide fibers and nanowires network. The composites achieved a high through-plane thermal conductivity of 2.13 W/(m.K) at 15% filler loading, with good electrical insulation performance and dimensional stability.
Article
Chemistry, Physical
Zhongyu Liu, Yingwei Li, Wonyong Shin, Rongchao Jin
Summary: This study compared thin-film and solution-based measurements to reveal the existence of core phonons in Au-25 nanoclusters, as well as the suppression mechanism of staple-shell phonons in the solid state.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Shenshen Yan, Yi Wang, Fang Tao, Jie Ren
Summary: Thermal conductivity is a crucial property for various applications, and accurately estimating it is expensive and time-consuming. In this study, we develop an efficient method to estimate the phonon thermal conductivity based on the correlation between elastic properties and thermal conductivity. Our method is validated by calculating the thermal conductivity of 226 inorganic materials and comparing the results with experimental measurements. The results suggest the potential application of this method in material discovery and understanding the phonon-elasticity-thermal relationship.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Nanoscience & Nanotechnology
Md. Samzid Bin Hafiz, Quazi Deen Mohd Khosru, Momotaz Begum, Bimal Chandra Das
Summary: Electron-phonon interactions in nano-devices were investigated using two numerically efficient first-principles-based methods. These methods were validated by comparing their outputs and demonstrating important quantum phenomena.