Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
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We investigate the possible occurrence of field-effect induced superconductivity in the hydrogenated (111) diamond surface by first-principles calculations. By computing the band alignment between bulk diamond and the hydrogenated surface, we show that the ...
The Hall scattering factor, r, is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments, it is usually assumed to be 1. In this paper, we use a combination of analytical and ab initio modeling to de ...
The strength of the electron-hole interaction in bulk semiconductors is not only determined by the dielectric environment, but also depends on the presence of other quasiparticles - free charge carriers or phonons - that populate the system. In the former ...
Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when not too strong. We study from first principles the fermiology and phonon disper ...
The growing research on two-dimensional materials reveals their exceptional physical properties and enormous potential for future applications and investigation of advanced physics phenomena. They represent the ultimate limit in terms of active channel thi ...
Metallic transition metal dichalcogenides, such as tantalum diselenide (TaSe2), display quantum correlated phenomena of superconductivity and charge density waves (CDWs) at low temperatures. Here, the photophysics of 2H-TaSe2 during CDW transitions is reve ...
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX2 (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the thi ...
We investigate the structural, electronic, vibrational, power, and transport properties of the beta allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with exper ...