Related papers: Extrinsic doping in group IV hexagonal-diamond typ…
The resistivity, magnetoresistance, and magnetic susceptibility are measured in single crystals of FeTe0.65Se0.35 with Cu, Ni, and Co substitutions for Fe. The crystals are grown by Bridgman's method. The resistivity measurements show that…
The widespread application of III-V colloidal quantum dots (QDs) as non-toxic, highly tunable emitters is stymied by their high density of trap states. Here, we utilize density functional theory (DFT) to investigate trap state formation in…
A new method to grow very high quality single crystals of the superconducting HgBa2CuO4+{\delta} mercury cuprates is reported. The single crystals are platelet-shaped, with surfaces of high optical quality and good crystallographic…
We investigate the effect of a non-magnetic donor impurity located at the surface of the SnTe topological crystalline insulator. In particular, the changes on the surface states due to a Sb impurity atom are analyzed by means of ab initio…
Mono- and few-layer transition-metal dichalcogenides (TMDCs) provide opportunities for ideal two-dimensional semiconductors for electronic and optoelectronic devices. For electronic devices on TMDCs, it is essential to incorporate n- and/or…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
We theoretically investigate the doping evolution of the electronic state of high-Tc cuprate on both sides of the half-filling on the basis of the three-dimensional three-band Hubbard model with a layered structure using the Hartree-Fock…
Understanding crystal growth and morphology is a fundamental issue in condensed matter physics. While crystal morphology due to the distribution and dynamics of the diffusion field has been intensively studied, how the intrinsic material…
We present ab initio density functional calculations that show P (Al) dopant atoms in small hydrogen-terminated Si crystals to be negatively (positively) charged. These signs of the dopant charges are reversed relative to the same dopants…
Electronic structure calculations are used to analyze the electronic and magnetic properties in {K$_{2}$Fe$_{4+x}$Se$_{5}$}. Fe atoms can be divided into two distinct groups. The $x{=}0$ (parent) compound forms an insulating, collinear,…
Two dimensional layered materials exhibit versatile electronic properties in their different phases. The intrinsic electronic properties of these materials can be modulated through doping or intercalation. In this study, we investigated the…
The discoveries of superconductivity in heavily boron-doped diamond (C:B) in 2004 and silicon (Si:B) in 2006 renew the interest in the superconducting state of semiconductors. Charge-carrier doping of wide-gap semiconductors leads to a…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
In this work we aim at understanding the effect of n-type and p-type substitutional doping in the case of matrix-embedded and freestanding Si nanocrystals. By means of ab-initio calculations we identify the preferential positioning of the…
We establish that a doping-driven first-order metal-to-metal transition, from a pseudogap metal to Fermi Liquid, can occur in correlated quantum materials. Our result is based on the exact Dynamical Mean Field Theory solution of the Dimer…
Filling-control metal-insulator transitions (MITs) and related electronic phase diagrams have been investigated for hole-doped vanadium oxides, Pr_{1-x}Ca_xVO_3, Nd_{1-x}Sr_xVO_3 and Y_{1-x}Ca_xVO_3, with perovskite structure. The increase…
We use a random gap model to describe a metal-insulator transition in three-dimensional semiconductors due to doping and find a conventional phase transition, where the effective scattering rate is the order parameter. Spontaneous symmetry…
We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with…
We study theoretically the current debatable issue about the effect of transition-metal (TM) substitution in iron-based superconductors through treating all of the TM ions as randomly distributed impurities. The extra electrons from TM…