Large lattice thermal conductivity, interplay between phonon-phonon, phonon-electron, and phonon-isotope scatterings, and electrical transport in molybdenum from first principles

Anomalous Thermal Transport Driven by Electron–Phonon Coupling in 2D Semiconductor h‐BP

“…[9] The electronic exchange and correlation functional in the form of Perdew-Burke-Ernzerhof was adopted with the projector-augmented wave method. [10] The hybrid density functional of Heyd-Scuseria-Ernzerh was adopted for accurate electronic properties. [11,12] Energy cutoff was set to be 150 Ry.…”

“…In the case of n = 2.05 × 10 14 cm −2 adjacent to VHS, κ l is dramatically reduced by ≈80% to 52 W m -1 K -1 . To the best of our knowledge, such a reduction percentage caused by EPC is the highest among those reported in nonmetal matters as summarized in Figure 3 g. [9][10][11][12][13][14][19][20][21][22][25][26][27][28][29][30] Resembling MLBP, the κ l for BLBP is also somewhat underestimated by RTA solution, suggesting the dominant role of normal phonon processes. By further decomposing κ l into different branches, the contribution percentages of ZA+ZO (ZA and ZO phonons), TA+TO, and LA+LO are 14%, 37%, and 47% for the pristine BLBP, respectively.…”

“…(1) Here the T related term is the Fermi-Dirac distribution f FD , which describes the occupation factor at finite T. Nevertheless, the f FD (εk m ,T) − f FD (ε ( k + q )n , T) term in Equation ( 1) is insensitive to T, making e-p scattering rates exhibit rather weak T-dependence. Conversely, the p-p scattering rates are distinctly enhanced with T, and are more than one order of [9][10][11][12][13][14][19][20][21][22][25][26][27][28][29][30] magnitude larger than the e-p scattering rates at carrier concentration below 10 14 cm -2 . For the case doping to VHS, the e-p scattering is stronger than p-p scattering at intermediate T and a crossover occurs at 500 K. This is amazing as the crossover T in conventional compound is always well below RT.…”

Phonon‐Suppressing Intermolecular Adhesives: Catechol‐Based Broadband Organic THz Generators

“…Theoretical DFT calculations and experimental SHG measurements (Figure 2b) show that the second-order optical nonlinearity of DHP-TFS crystals is roughly of the same order of magnitude as that of DAST crystals (e.g., the second-order nonlinear optical coefficient 𝜒 (2) = 2020 and 580 pm V −1 at 1318 and 1542 nm, respectively and the electro-optic coefficient r 11 = 77, 53 and 47 pm V −1 at 800, 1313 and 1535 nm, respectively [73,74] ). This large second-order optical nonlinearity of DHP-TFS crystals compares favorably to other-types of nonlinear optical and THz generation materials.…”

“…In inorganic materials, phonon vibrations strongly influence various physical properties such as optical DOI: 10.1002/advs.202201391 characteristics at far-infrared and terahertz (THz) frequencies, thermal and electrical conductivities, and phonon-coupling phenomena. [1][2][3][4][5][6][7][8][9][10] This strong influence of phonon vibrations is also valid for organic materials. For instance, in organic 𝜋-conjugated materials, the so-called molecular phonons play an important role for their functional properties, such as the charge mobility, [11][12][13] emission characteristics, [14,15] as well as the absorption and refractive index characteristics at far-infrared and THz frequencies.…”