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It is shown that the dissipation of energy in an electron gas confined in a quantum well made of non-centrosymmetric crystal leads to a direct electric current. The current originates from the real-space shift of the wave packets of Bloch electrons at the electron scattering by phonons, which tends to restore thermal equilibrium between the electron and phonon subsystems. We develop a microscopic theory of such a phonogalvanic effect for narrow band gap zinc-blende quantum wells.

Atomically thin films of Pb on Si(111) provide an experimentally tunable system comprising a highly structured electronic density of states. The lifetime of excited electrons in these states is limited by both electron-electron (e-e) and electron-phonon (e-ph) scattering. We employ the description by a master equation for the electronic occupation numbers to analyze the relative importance of both scattering mechanisms. The electronic and phononic band structures, as well as the matrix elements for electron-phonon coupling within deformation potential theory were obtained from density functional calculations, thus taking into account quantum confinement effects. For the relaxation dynamics, the contribution of impact ionization processes to the lifetime is estimated from the imaginary part of the electronic self-energy calculated in the GW approximation. By numerically solving rate equations for the occupations of the Pb-derived electronic states coupled to a phononic heat bath, we are able to follow the distribution of the electronic excitation energy to the various modes of Pb lattice vibrations. While e-e scattering is the dominant relaxation mechanism, we demonstrate that the e-ph scattering is highly phonon-mode-specific, with a large contribution from surface phonons. At electron energies of about 0.3 eV above the Fermi surface, a 'phonon bottleneck' characteristic of relaxation in nanostructures with well-separated electronic states is observed. The time scales extracted from the simulations are compared to data from pump-probe experiments using time-resolved two-photon photoemission.

With mathematical rigor, we demonstrate that electron–phonon interactions enhance the stability of charge density waves in low-temperature phases of many-electron systems. Our proof method involves an appropriate application of the Pirogov–Sinai theory to electron–phonon systems. Combining our findings with existing results, we obtain rigorous information regarding the low-temperature phase diagram for half-filled electron–phonon systems.

We have studied four 2D layered perovskites, including OA PbI (RP phase), ODAPbI and BDAPbI (DJ phase), (GA)MAPbI (ACI phase), where OA is [(C )NH ]( = 8), ODA is [NH (CH NH ]( = 8), BDA is [NH (CH NH ]( = 4), and GA is [C(NH ]; RP, DJ, and ACI means Ruddlesden–Popper, Dion–Jacobson and alternating cations in the interlayer, respectively. The temperature dependence of absorption and photoluminescence (PL) spectra have been measured. From which the average phonon energy (electron-phonon interaction strength) is analyzed as around 34 (80), 47 (184), 50 (402), and 63 (758) with the unit of meV for OA PbI , ODAPbI BDAPbI , and (GA)MAPbI , respectively. Larger phonon energy indicates the involvement of more phonons in organic spacer layer, with the corresponding stronger electron-phonon interaction. Furthermore, ultrafast transient absorption spectroscopy proves that, when the excitation photon energy is serval hundred meV higher than bandgap, the excitons still are the major photoexcitations in OA PbI , but polarons are major one in ODAPbI , BDAPbI , and (GA)MAPbI films, no matter the excitonic transitions dominate the absorption at their band edges. This work proves the organic spacers can regulate electron–phonon interaction then optoelectronic properties in 2D perovskites profoundly, which have implications toward future rational design for relevant devices.

The magnitude of the renormalization of the band gaps due to zero-point motions of the lattice is calculated for 18 semiconductors, including diamond and silicon. This particular collection of semiconductors constitute a wide range of band gaps and atomic masses. The renormalized electronic structures are obtained using stochastic methods to sample the displacement related to the vibrations in the lattice. Specifically, a recently developed one-shot method is utilized where only a single calculation is needed to get similar results as the one obtained by standard Monte-Carlo sampling. In addition, a fast real-space GW method is employed and the effects of G0W0 corrections on the renormalization are also investigated. We find that the band-gap renormalizations inversely depend on the mass of the constituting ions, and that for the majority of investigated compounds the G0W0 corrections to the renormalization are very small and thus not significant.

Charge density wave (CDW) is an important concept in condensed matter physics, germane to a number of physical phenomena. But the origin of CDW is still under debate, partly because the origin and properties of CDW are highly material-dependent. The concept of a CDW has been applied to many materials without a clear definition of the fundamental nature of CDW. As a result, misconceptions about CDW can be seen in the literature. In this review, we will try to describe and explain the possible existing misconceptions associated with the origin of CDWs.

Ultrashort light pulses can selectively excite charges, spins, and phonons in materials, providing a powerful approach for manipulating their properties. Here we use femtosecond laser pulses to coherently manipulate the electron and phonon distributions, and their couplings, in the charge-densitywave (CDW) material 1T-TaSe₂. After exciting the material with a femtosecond pulse, fast spatial smearing of the laser-excited electrons launches a coherent lattice breathing mode, which in turn modulates the electron temperature. This finding is in contrast to all previous observations in multiple materials to date, where the electron temperature decreases monotonically via electron–phonon scattering. By tuning the laser fluence, the magnitude of the electron temperature modulation changes from ∼200 K in the case of weak excitation, to ∼1,000 K for strong laser excitation. We also observe a phase change of π in the electron temperature modulation at a critical fluence of 0.7 mJ/cm², which suggests a switching of the dominant coupling mechanism between the coherent phonon and electrons. Our approach opens up routes for coherently manipulating the interactions and properties of two-dimensional and other quantum materials using light.

Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors, and energy conversion devices. Computational modeling can accurately predict material properties but, in order to be reliable, requires accurate descriptions of electron and phonon states and their interactions. While first-principles methods are capable of describing the energy spectrum of each carrier, using them to compute transport properties is still a formidable task, both computationally demanding and memory intensive, requiring integration of fine microscopic scattering details for estimation of macroscopic transport properties. To address this challenge, we present Phoebe—a newly developed software package that includes the effects of electron–phonon, phonon–phonon, boundary, and isotope scattering in computations of electrical and thermal transport properties of materials with a variety of available methods and approximations. This open source C++ code combines MPI-OpenMP hybrid parallelization with GPU acceleration and distributed memory structures to manage computational cost, allowing Phoebe to effectively take advantage of contemporary computing infrastructures. We demonstrate that Phoebe accurately and efficiently predicts a wide range of transport properties, opening avenues for accelerated computational analysis of complex crystals.

In this paper, the electron–phonon scattering and phonon-limited transport properties of the two-dimensional polar h-BX(X = P, As, Sb) have been studied through first-principles calculations in combination with Boltzmann transport theory. The electron–phonon scattering in these three systems is systematically assessed. Remarkably, intravalley scattering and intervalley scattering are separately investigated, of which the contribution to total scattering is found to be relatively comparable. The carrier mobility is determined over a broad range of carrier concentrations. The results indicate that h-BX (BP, BAs, BSb) simultaneously possess ultrahigh electron mobilities (4097 cm 2 V −1 s −1 , 4141 cm 2 V −1 s −1 , 12 215 cm 2 V −1 s −1 ) and hole mobilities (7563 cm 2 V −1 s −1 , 7606 cm 2 V −1 s −1 , 22 282 cm 2 V −1 s −1 ) at room temperature as compared to the most known two-dimensional (2D) materials. Additionally, it is discovered that compressive strain can induce a further increase in carrier mobility. The exceptional charge transport properties exhibited by these 2D semiconductors are attributed to the small effective masses in combination with the significant suppression of scattering due to high optical longitudinal optical- and transverse optical-phonon frequencies. This is the first time that we have provided a systematic interpretation of the reason for the exceptional charge transport properties exhibited by the 2D h-BX(X = P, As, Sb) semiconductors. Our finding can provide a theoretical perspective regarding the search for 2D materials with the high carrier mobility.

V–VI antimony chalcogenide semiconductors have shown exciting potentials for thin film photovoltaic applications. However, their solar cell efficiencies are strongly hampered by anomalously large voltage loss (>0.6 V), whose origin remains controversial so far. Herein, by combining ultrafast pump–probe spectroscopy and density functional theory (DFT) calculation, the coupled electronic and structural dynamics leading to excited state self‐trapping in antimony chalcogenides with atomic level characterizations is reported. The electronic dynamics in Sb2Se3 indicates a ≈20 ps barrierless intrinsic self‐trapping, with electron localization and accompanied lattice distortion given by DFT calculations. Furthermore, impulsive vibrational coherences unveil key SbSe vibrational modes and their real‐time interplay that drive initial excited state relaxation and energy dissipation toward stabilized small polaron through electron–phonon and subsequent phonon–phonon coupling. This study's findings provide conclusive evidence of carrier self‐trapping arising from intrinsic lattice anharmonicity and polaronic effect in antimony chalcogenides and a new understanding on the coupled electronic and structural dynamics for redefining excited state properties in soft semiconductor materials. The excited state properties in soft semiconductor materials could be completely re‐defined by structural dynamics. By combining ultrafast pump–probe spectroscopy, time domain vibrational analysis and theoretical calculations, a new and comprehensive picture of the coupled electronic and anharmonic structural dynamics in photoexcited antimony chalcogenides which leads to carrier self‐trapping and energy loss with atomic level insights is provided.