Related papers: Unveiling Defect Physics in Gapped Metals: A Theor…
This paper deals with a significant family of compounds predicted by simplistic electronic structure theory to be metals but are, in fact, insulators. This false metallic state has been traditionally attributed in the literature to reflect…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
Traditional solid-state physics has long correlated the optical properties of materials with their electronic structures. However, recent discoveries of intrinsic gapped metals have challenged this classical view. Gapped metals possess…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
The concept of the energy gap is a fundamental characteristic of the band structure of a material and it determines its physical properties. Formally the energy gap appears in the dispersion relation $E_k$, where the vector $k$ is…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, here, using the example of La3Te4, we demonstrate that in n-type gapped metals…
Here we report a facile method to generate a high density of point defects in graphene on metal foil and show how the point defects affect the electronic structures of graphene layers. Our scanning tunneling microscopy (STM) measurements,…
Gapped metals, a recently proposed class of materials, possess a band gap slightly above or below the Fermi level, behaving as intrinsic p- or n-type semiconductors without requiring external doping. Inspired by this concept, we propose a…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
Excitons, bound states of electrons and holes, are affected by the properties of the underlying band structure of a material. Defects in lattice systems may trap electronic defect states, to which an electron can be excited to form…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing that give rise to Dirac or Weyl fermions, and can be potentially engineered into novel quantum devices. Harvesting the full…
Ab initio calculations indicate that topological-defect networks in graphene display the full variety of single-particle electronic structures, including Dirac-fermion null-gap semiconductors, as well as metallic and semiconducting systems…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
Using the first-principles calculations and La3Te4 as an example of an n-type gapped metal, we demonstrate that gapped metals can develop spontaneous defect formation resulting in off-stoichiometric compounds. Importantly, these compounds…