We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen's constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS and monolayer MoS we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.
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http://dx.doi.org/10.1088/1361-648X/aa995e | DOI Listing |
Nanomaterials (Basel)
January 2025
Hunan Key Laboratory of Super-Microstructure and Ultrafast Process, School of Physics, Central South University, Changsha 410083, China.
Two-dimensional (2D) layered materials have received much attention due to the unique properties stemming from their van der Waals (vdW) interactions, quantum confinement, and many-body interactions of quasi-particles, which drive their exotic optical and electronic properties, making them critical in many applications. Here, we review our past years' findings, focusing on many-body interactions in 2D layered materials, including phonon anharmonicity, electron-phonon coupling (), exciton dynamics, and phonon anisotropy based on temperature (polarization)-dependent Raman spectroscopy and Photoluminescence (PL). Our review sheds light on the role of quasi-particles in tuning the material properties, which could help optimize 2D materials for future applications in electronic and optoelectronic devices.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan.
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and intra-molecular motions using only molecular dynamics methods is not easy. This is because molecular motions comprise complex multiple modes and peaks broaden and overlap owing to various relaxation processes and inhomogeneous broadening.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Center for Ultrafast Science and Technology, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Fermi resonance is a common phenomenon, and a hidden caveat exists in the applications of infrared probes, causing spectral complication and shorter vibrational lifetime. In this work, using the cyanotryptophan (CNTrp) side chain model compound 5-cyanoindole (CN-5CNI), we performed Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2D-IR) spectroscopy on unlabeled CN-5CNI and its isotopically labeled substituents (CN-5CNI, CN-5CNI, CN-5CNI) and demonstrated the existence of Fermi resonance in 5CNI. By constructing the Hamiltonian and simulating 2D-IR spectra, we show that the distinct Fermi resonance 2D-IR patterns in various isotope substituents are determined by the quantum mixing consequences at the = 1 state, as well as the = 2 state, where the Fermi coupling and anharmonicity play a crucial role.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, School of Energy and Power Engineering, Dalian University of Technology, Dalian 116024, China.
Monolayer MoS, a compound in two-dimensional TMDs, exhibits excellent physical and chemical properties due to its sandwich structure, making it widely used in the design of nanodevices. We investigated the impact of GaN substrates on the thermal and electronic properties of monolayer MoS. The results reveal that the polarity of the GaN substrate significantly affects the thermal conductivity of monolayer MoS.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Hubei Key Laboratory of Optical Information and Pattern Recognition, Wuhan Institute of Technology, Wuhan 430205, China. Electronic address:
Two-dimensional antiferromagnetic materials have attracted wide attention in both performance and application, which are of great significance for spin valves and next-generation magnetic random access memory devices. The spin-phonon coupling effect plays a crucial role in magnon dynamics. However, there is still a lack of research on the spin-phonon coupling effect of two-dimensional antiferromagnetic flakes.
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