Related papers: Self-compensation in phosphorus-doped CdTe

Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…

The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [Ferroelectrics {\bf 76}, 303 (1987)]. Energy…

We explain the robust p-type doping observed for quasi-free standing graphene on hexagonal silicon carbide by the spontaneous polarization of the substrate. This mechanism is based on a bulk property of SiC, unavoidable for any hexagonal…

Single dopings of Mn and Fe in Si are investigated using 8-, 64-, and 216-atom supercells and a first-principles method based on density functional theory. Between the two transition metal elements (TMEs), atom sizes play an essential role…

Concentric microtubes of $\beta$-cyclodextrin and SDS grow from the outside in and melt from the inside out, we observe using in situ small angle X-ray scattering. We find that the conformation of the crystalline bilayer affects the…

Cr1+dTe2 is a self-intercalated transition metal dichalcogenide that hosts tunable electronic filling and magnetism in its semimetallic band structure. Recent angle-resolved photoemission spectroscopy (ARPES) studies have unveiled a…

We report the effect of Ni doping on superconductivity of PdTe. The superconducting parameters like critical temperature (Tc), upper critical field (Hc2) and normalized specific-heat jump are reported for Ni doped Pd1-xNixTe. The samples of…

We report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) compounds and in particular we analyze the formation energy of the different point defects with the aim to understand the intrinsic doping mechanisms. We find that…

We study the interplay between charge doping and intermolecular distance in the polymerization of C60 fullerene chains by means of density functional theory (DFT)-based first principle calculations. The potential energy surface analysis…

The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…

Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…

We report bulk superconductivity induced by an isovalent doping of phosphorus in BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$. The P-for-As substitution results in shrinkage of lattice, especially for the FeAs block layers. The resistivity anomaly…

We present an angle resolved photoemission (ARPES) doping dependence study of the n-type cuprate superconductor Nd_2-xCe_xCuO_4, from the half-filled Mott-insulator to the T_c=24K superconductor. In Nd2CuO4, we reveal the charge-transfer…

Identification of the electronic state that appears upon doping a Mott insulator is important to understand the physics of cuprate high-temperature superconductors. Recent scanning tunneling microscopy of cuprates provides evidence that a…

We investigated the effects of phosphorus substitution on the shape of the Tc(x) dome in 1111-type SmFeAs1-yPyO1-xHx (0 < x < 0.5). Hydride ion substitution of oxide sites (O2- -> H-) exerts a chemical pressure effect, i.e., a structural…

Conventional models of planar and bulk heterojunction organic solar cells have been extended by introducing doping in the active layer. We have studied the performance of organic solar cells as a function of dopant concentration. For bulk…

We have calculated several low-lying Charge Transfer (CT) excited-state energies for four non-covalently bound dyads composed of a sulfonated-ZnPc coupled to C60. Our results show that the di- and tri-sulfonated systems yield a CT state as…

We implement metallic layers of Si-doped (110) GaAs as modulation doping in high mobility p-type heterostructures, changing to p-growth conditions for the doping layer alone. The strongly auto-compensated doping is first characterized in…

In the recent studies of the unconventional physics in cuprate superconductors, one of the central issues is the interplay between charge order and superconductivity. Here the mechanism of the charge-order formation in the electron-doped…

Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In…