相关论文: Self-compensation in phosphorus-doped CdTe

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…

We investigate the properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative onsite correlation energy. We use the numerical renormalization group method…

The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…

We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…

We present a theory of interstitial Mn in Mn-doped ferromagnetic semiconductors. Using density-functional theory, we show that under the non-equilibrium conditions of growth, interstitial Mn is easily formed near the surface by a simple…

The superconductivity in high temperature superconductors ordinarily arises when doped with hetero-valent ions that introduce charge carriers. However, in ferropnictides, "iso-valent" doping, which is generally believed not to introduce…

Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping properties of layered MX2 (M= Mo, W; X=S, Te) by replacing…

P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…

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…

Recent experiments find that the pseudogap phase of the high-T$_{c}$ cuprates ends suddenly at an electron doping $x^{*}$ when the Fermi surface change its shape from hole-like to electron-like. In this short note, we argue that the…

Transition-metal doping enables the introduction of spin functionality into halide double perovskites, while simultaneously modifying optical properties. Here, we combine controlled single-crystal growth, optical characterization,…

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…

Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…

The electronic structure of the intercalated iron-based superconductor Ba2Ti2Fe2As4O (Tc - 21.5 K) has been investigated by using angle-resolved photoemission spectroscopy and combined local density approximation and dynamical mean field…

Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…

Doping dependence of the superconducting state structure and spin-fluctuation pairing mechanism in the $Ba(Fe_{1-x}Co_{x})_{2}As_{2}$ family is studied. BCS-like analysis of experimental data shows that in the overdoped regime, away from…

Sn-based perovskites as low-toxic materials are actively studied for optoelectronic applications. However, their performance is limited by $p$-type self-doping, which can be suppressed by substitutional doping on the cation sites. In this…

The mechanism of Cooper pair formation in iron-based superconductors remains a controversial topic. The main question is whether spin or orbital fluctuations are responsible for the pairing mechanism. To solve this problem, a crucial clue…

We study two aspects of the superconductivity in a cuprate model system, its doping dependence and the influence of competing pairing mediators. We first include electron-phonon interactions beyond Migdal's approximation and solve…

We systematically investigate the photoexcited (PE) quasi-particle (QP) relaxation and low-energy electronic structure in electron doped Ba(Fe_{1-x}Co_{x})_{2}As_{2} single crystals as a function of Co doping, 0<= x <=0.11. The evolution of…