Related papers: Extrinsic doping in group IV hexagonal-diamond typ…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
Hole doping can control the conductivity of diamond either through boron substitution, or carrier accumulation in a field-effect transistor. In this work, we combine the two methods to investigate the insulator-to-metal transition at the…
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious…
Color centers in diamond have emerged as leading solid-state artificial atoms for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that…
The theory of doped excitonic insulators is reinvestigated in light of recent experiments on hexaborides. For the appropriate valley-degenerate X_3,X_3' band structure, ``intra-valley'' condensation is energetically favored. Ferromagnetism…
In this present study, we systematically investigated the structural, electronic, optical and transport properties of pristine and group II, group IVa doped GaS monolayers using density functional theory (DFT). The strong formation energy…
The ferroelectric properties of nanoscale silicon doped HfO$_2$ promise a multitude of applications ranging from ferroelectric memory to energy-related applications. The reason for the unexpected behavior has not been clearly proven and…
We study mechanisms of control of charge state and concentration of different point defects in doped insulating crystals. The approach is based on the density functional theory calculations. We apply it to the problem of obtaining of…
Group-IV vacancy (G4V, or XV, where X = Si, Ge, Sn, Pb) color centers constitute a novel and promising class of defects in diamonds. This chapter reviews and refines the theoretical models for the XV systems, encompassing the intrinsic…
We present an {\it ab initio} study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in…
We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO$_3$. While the introduction of charge carriers tends to suppress the polar…
Enhancing the fracture toughness of diamond while preserving its hardness is a significant challenge. Traditional toughening strategies have primarily focused on modulating the internal microstructural units of diamonds, including…
To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters…
The control over material properties attainable through molecular doping is essential to many technological applications of organic semiconductors, such as OLED or thermoelectrics. These excitonic semiconductors typically reach the…
Hexagonal RMnO3 is a multiferroic compound with a giant spin-lattice coupling at an antiferromagnetic transition temperature [1]. Despite extensive studies over the past two decades, however, the origin and underlying microscopic mechanism…
Discovering the physical requirements for meeting the indefinite permittivity in natural material as well as proposing a new natural hyperbolic media offer a possible route to significantly improve our knowledge and ability to confine and…
Cluster dynamical mean field calculations based on 2, 4, 8 and 16 site clusters are used to analyze the doping-driven metal-insulator transition in the two dimensional Hubbard model. Comparison of results obtained on different clusters…
Doping-induced superconductivity in group IV elements may enable quantum functionalities in material systems accessible with well-established semiconductor technologies. Non-equilibrium hyperdoping of group III atoms into C, Si, or Ge can…
We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we…