Related papers: Extrinsic doping in group IV hexagonal-diamond typ…
We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…
The electrochemical doping transformation in organic semiconductor devices is studied in application to light-emitting cells. It is shown that the device performance can be significantly improved by utilizing new fundamental properties of…
Non-toxic III-V quantum dots (QDs) are plagued with a higher density of performance-limiting trap states than II-VI and IV-VI QDs. Such trap states are generally understood to arise from under-coordinated atoms on the QD surface. Here, we…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
Diamond photonics is an ever growing field of research driven by the prospects of harnessing diamond and its colour centres as suitable hardware for solid-state quantum applications. The last two decades have seen the field been shaped by…
Cu-Cr-O delafossite thin films were grown by metal-organic chemical vapor deposition with various extrinsic dopants (Al, Mg, Mn, Sc, Y, and Zn) targeted at 5 at % to investigate how such doping influences their structure and properties.…
We investigate the effects of transition metals (TM) on the electronic doping and scattering in graphene using molecular beam epitaxy combined with in situ transport measurements. The room temperature deposition of TM onto graphene produces…
N-type doping in Si by shallow impurities, such as P, As and Sb, exhibits an intrinsic limit due to the Fermi-level pinning via defect complexes at high doping concentrations. Here we demonstrate that doping Si with the chalcogen Te by…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous…
Neutron diffraction and magnetic susceptibility studies of orthorhombic single crystal {\Ksub} confirm the three dimensional (3D) C-type antiferromagnetic (AFM) ordering of the Mn$^{2+}$ moments at $T_{\rm N}=305 \pm 3$ K which is slightly…
We present a microscopic model for `electron doped' $Nd_{2-x}Ce_xCuO_4$ family and offer a resolution to a long standing doping asymmetry puzzle. Here, i) Ce atoms do not dope free electrons, instead a Ce atom effectively quenches a…
Atomic layers deposited on semiconductor substrates introduce a platform for the realization of the extended electronic Hubbard model, where the consideration of electronic repulsion beyond the onsite term is paramount. Recently, the onset…
Controlling charged impurity disorder is a critical challenge for realizing the promise of topological insulator (TI) surfaces in devices. While doping is often used to tune the chemical potential, its impact on the fundamental disorder…
A theoretical analysis is presented on possible effects of disorder by dopants in high-temperature superconducting cuprate perovskites, to define their basic spectra of spin and electronic excitations, and the subsequent observable…
We study the properties of the impurity band in heavily-doped non-magnetic semiconductors using the Jacobi-Davidson algorithm and the supervised deep learning method. The disorder averaged inverse participation ratio (IPR) and thouless…
The interaction of optically excited excitons in atomically thin semiconductors with residual doping densities leads to many-body effects which are continuously tunable by external gate voltages. Here, we develop a fully microscopic theory…
A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
Density functional theory based First Principles calculations were used to study the effect of Silicon (Si) doping on the structural, electronic and optical properties of CsCaI3. From our calculations, we predict that CsCaI3 can form stable…