Abstract: Density-functional theory in combination with the nonequilibrium Green's function formalism is used to study the effect of substitutional doping on the electronic transport properties of hydrogen passivated zig-zag graphene nanoribbon devices. B, N and Si atoms are used to substitute carbon atoms located at the center or at the edge of the sample. We found that Si -doping results in better electronic transport as compared to the other substitutions. The transmission spectrum also depends on the location of the substitutional dopants: for single atom doping the largest transmission is obtained for edge substitutions, whereas substitutions in the middle of the sample give larger transmission for double carbon substitutions. The obtained results are explained in terms of electron localization in the system due to the presence of impurities. (C) 2016 Elsevier B.V. All rights reserved.

Abstract: We conduct ballistic transport calculations to study the electronic transport properties of diazatriptycene molecule which can be self-assembled on metallic surfaces with uniform coverage and upright orientation of the functional head group. Due to its structural asymmetry, the molecule shows a clear current rectification, where the level of the rectification depends on the nature of the head group. For example, current rectification can be increased by more than a factor of 2 by anchoring the molecules to the electrode by CN functional group or introducing insulating CH2 group between the thiol end group and the adjacent phenyl ring. Our findings show the possibility of creating self-assembled monolayer of DAT molecules with controlled electronic transport properties through functionalization of the head group.

Abstract: Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave functions. The broken symmetry states with semi-classical charge density constructed from superpositions of the ED solutions are compared to the UHF results. UHF overlooks the dependence of the few-electron wave functions on the actual relative positions of electrons localized in different charge puddles and partially compensates for this neglect by an exaggerated separation of charge islands which are more strongly localized than in the exact broken-symmetry states. (C) 2004 Elsevier B.V. All rights reserved.

Abstract: Transport properties of the 2DEG are studied in the presence of a normal magnetic field B and of a weak, two-dimensional periodic potential modulation. A tight-binding treatment has shown that each Landau level splits into several subbands with exponentially small gaps between them. Assuming the latter are closed due to disorder gives analytical wave functions and simplifies the evaluation of the magnetoresistance tensor p(muv) The relative phase of the oscillations in p(xx) and p(yy) depends on the modulation strengths and periods. For short periods less than or equal to 100 nm, in addition to the Weiss oscillations, the collisional contribution to the conductivity and the corresponding resistivity contribution show prominent peaks when one flux quantum h/e passes through an integral number of unit cells in good agreement with experiments. For periods 300-400 nm long used in early experiments, these peaks occur at fields 10-25 times smaller than those of the Weiss oscillations and are not resolved. (C) 2003 Elsevier B.V. All rights reserved.

Abstract: The multiband effective-mass model of cylindrical self-assembled quantum dots in a magnetic field normal to the layer of the quantum dots is presented. The strain distribution is computed by the valence force field method. The strain-dependent multiband Hamiltonian is modified into an axially symmetric form, which commutes with the total angular momentum F-2 = fh. where f denotes the total magnetic quantum number. The heavy hole and the light hole parts in the mixed hole state are resolved. It is found that the heavy hole component dominates in the ground states for both f = 1/2 and 3/2. The electronic structure exhibits numerous anticrossings between the hole levels. The Zeeman splitting between the +\f\ and -\f\ states is also computed. (C) 2002 Elsevier Science B.V. All rights reserved.

Abstract: We investigate the energy levels of the negatively and positively charged excitons (also called trions) in a 200 Angstrom wide GaAs quantum well in the presence of a perpendicular magnetic field. A comparison is made with the experimental results of Glasberg et al. (Phys. Rev. B. 59 (1999) R10 425) and of Yusa et al. (cond-mat/0103505). (C) 2002 Elsevier Science B.V. All rights reserved.

Abstract: In this paper, two new monolayers, namely PtOS and PtOSe, are theoretically predicted using first-principles calculations. Structural, electronic, optical and thermoelectric properties are explored using full-potential linearized augmented plane-wave (FP-LAPW) method and the semiclassical Boltzmann transport theory. Predicted two-dimensional (2D) materials show good dynamical, thermodynamic and structural stability. Calculated electronic structures indicate the indirect gap semiconductor nature of the PtOS and PtOSe single layers with energy gap of 1.346(2.436) and 0.978(1.978) eV as calculated with the WC(HSE06) functional, respectively. Density of states spectra and valence charge distribution maps suggest a mix of covalent and ionic characters of the chemical bonds. 2D materials at hand exhibit good absorption property in the visible regime with coefficient value reaching the order of 105/cm, even much larger in the ultraviolet, suggesting the promising optoelectronic applicability. Finally, the thermoelectric parameters including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and figure of merit are determined and analyzed. Results indicate prospective thermoelectric performance of both considered single layers as demonstrated by large figure of merit close to unity. Our work introduces two new 2D multifunctional materials that may possess potential applications in the optoelectronic and thermoelectric nano-devices.