Related papers: Fermi level influence on the adsorption at semicon…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We identify a universality in the Fermi level change of Van der Waals interacting semiconductor interfaces-based Schottky junctions. We show that the disappearing of quasi-Fermi level pinning at a certain thickness of semiconductor films…
Hybrid superconductor-semiconductor heterostructures are a promising platform for quantum devices based on mesoscopic and topological superconductivity. In these structures, a semiconductor must be in close proximity to a superconductor and…
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…
Fermi-edge absorption theory predicting the spectrum, A(\omega)\propto \omega^{-2\delta_0/\pi+\delta^2_0/\pi^2}, relies on the assumption that scattering phase, \delta_0, is frequency-independent. Dependence of \delta_0 on \omega becomes…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
The notion of the electron Fermi surface is one of the characteristic concepts in the field of condensed matter physics, and it plays a crucial role in the understanding of the physical properties of doped Mott insulators. Based on the t-J…
We consider the implications of a phenomenological model self-energy for the charge transport properties of the metallic phase of the overdoped cuprate superconductors. The self-energy is the sum of two terms with characteristic…
It is generally accepted that the hydrophilic property of graphene can be affected by the underlying substrate. However, the role of intrinsic vs. substrate contributions and the related mechanisms are vividly debated. Here we show that the…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…
Ab initio calculations were used to disentangle the mystery of Nakamura activation of p-type in Mg doped MOVPE grown gallium nitride, the key process leading to the 2014 Nobel Prize in Physics. Calculations were used to obtain the…
The nature of the pseudogap phase remains a major barrier to our understanding of cuprate high-temperature superconductivity. Whether or not this metallic phase is defined by any of the reported broken symmetries, the topology of its Fermi…
We investigate the chemisorptions of oxygen molecules on bilayer graphene (BLG) and its electrically modified charge-doping effect using conductivity measurement of the field effect transistor channeled with BLG. We demonstrate that the…
It is shown that quantum effects play determining role in nitrogen adatom diffusion due to several different factors. This could be related to the change of the energy of the quantum states and also due to the redistribution of electrons…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
In Fe-based superconductors, electron doping is often realized by the substitution of transition-metal atoms for Fe. In order to investigate how the electronic structure of the parent compound is influenced by Zn substitution, which…