Two-dimensional (2D) crystals have emerged as a class of materials with tunable carrier density. Carrier doping to 2D semiconductors can be used to modulate many-body interactions and to explore novel composite particles. The Holstein polaron is a small composite particle of an electron that carries a cloud of self-induced lattice deformation (or phonons), which has been proposed to play a key role in high-temperature superconductivity and carrier mobility in devices. Here we report the discovery of Holstein polarons in a surface-doped layered semiconductor, MoS, in which a puzzling 2D superconducting dome with the critical temperature of 12 K was found recently. Using a high-resolution band mapping of charge carriers, we found strong band renormalizations collectively identified as a hitherto unobserved spectral function of Holstein polarons. The short-range nature of electron-phonon (e-ph) coupling in MoS can be explained by its valley degeneracy, which enables strong intervalley coupling mediated by acoustic phonons. The coupling strength is found to increase gradually along the superconducting dome up to the intermediate regime, which suggests a bipolaronic pairing in the 2D superconductivity.
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http://dx.doi.org/10.1038/s41563-018-0092-7 | DOI Listing |
ACS Nano
December 2024
Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, U.K.
Interaction between electrons and phonons in solids is a key effect defining the physical properties of materials, such as electrical and thermal conductivity. In transition metal dichalcogenides (TMDCs), the electron-phonon coupling results in the formation of polarons, quasiparticles that manifest themselves as discrete features in the electronic spectral function. In this study, we report the formation of polarons at the alkali-dosed MoSe surface, where Rashba-like spin splitting of the conduction band states is caused by an inversion-symmetry breaking electric field.
View Article and Find Full Text PDFSci Rep
September 2024
Department of Mathematics/Informatics/Physics, Institute of Physics, University of Osnabrück, Barbarastraße 7, 49076, Osnabrück, Germany.
Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occurs by elementary hops among the material lattice sites. In order to compute macroscopic transport parameters such as charge mobility, normal (i.
View Article and Find Full Text PDFChem Sci
September 2024
Department of Chemistry, University of Colorado Boulder Boulder CO 80309 USA
Predicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive computational expense, we propose a Mori-based generalized quantum master equation (GQME) to predict the frequency-resolved conductivity of small-polaron forming systems described by the dispersive Holstein model. Unlike previous GQME-based approaches to transport that scale with the system size and only give access to the DC conductivity, our method requires only one calculation and yields both the DC and AC mobilities.
View Article and Find Full Text PDFJ Chem Phys
September 2024
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the polaron ground-state wavefunction in its coupled cluster, canonical transformation, and (canonically transformed) perturbative variants across the parameter space of the Holstein model.
View Article and Find Full Text PDFJ Chem Theory Comput
August 2024
DISAFA, University of Torino, Grugliasco I10095, Italy.
Hierarchical Equations of Motion (HEOM) in the Tensor-Train (TT) representation is applied to study the charge-transfer dynamics in organic semiconductors (OSCs). The theoretical formulation as well as the basic computational aspects of HEOM-TT are discussed in detail. Charge transfer in OSCs is modeled using dissipative polaronic models that incorporate the effects of both high- and low-frequency molecular vibrations, and it is simulated in a fully quantum and nonperturbative manner, which has not been studied intensively.
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