We investigate theoretically 2D electronic transport in Si:P $δ$-doped layers limited by charged-dopant scattering. Since the carrier density is approximately equal to the dopant impurity density, the density dependent transport shows qualitatively different behavior from that of the well-studied 2D Si-MOSFETs where the carrier density is independent of the impurity density. We find that the density dependent mobility of the Si:P system shows non-monotonic behavior which is exactly opposite of the non-monotonicity observed in Si-MOSFETs --- in the Si:P system the mobility first decreases with increasing density and then it increases slowly with increasing density above a typical density $10^{14}$ cm$^{-2}$ (in contrast to Si MOSFETs where the mobility typically increases with density first and then slowly decreases at high density as surface roughness scattering dominates). In the low density limit (or strong screening limit) mobility decreases inversely with increasing density, but in the high density limit (or weak screening limit) it slowly increases due to the finite width effects of the 2D layer. In the intermediate density regime ($1/a < 2 k_F < q_{TF}$, where $a$, $k_F$, and $q_{TF}$ are the confinement width of the $δ$-layer, Fermi wave vector, and Thomas-Fermi screening wave vector, respectively) the density dependent mobility is approximately a constant at the minimum value. However, the calculated mean free path increase monotonically with density. We also compare the transport scattering time relevant to the mobility and the single particle relaxation time relevant the quantum level broadening, finding that the transport scattering time could be much larger than the single-particle scattering time unlike in Si MOSFETs where they are approximately equal.
Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we present a detailed investigation of the magnetic, electronic, and optical properties of transition-metal doped TNTs, based on hybrid density functional theory. In particular, we focus on the $3d$, the $4d$, as well as selected $5d$ transition-metal doped TNTs. Thereby, we are able to explain the enhanced optical activity and photocatalytic sensitivity observed in…
The electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic structures exhibit the quasi-rigid red shifts of the carbon-created energy bands, the Al-dominated valence and conduction bands, and many free electrons in the conduction Dirac cone. These are directly reflected in the special structures of density of states (DOS). The Al- and alkali-induced high free carrier densities are almost the same. There exist certain important differences among the Al-, alkali- and halogen-dope…
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions dictate the electronic structure and properties of C-doped h-BN. Furthermore, we show that stacking of localized impurity states in small C clusters embedded in h-BN forms a set of discrete energy levels in the wide gap of h-BN. The electronic structures of these C clusters have a plethora of applications in optics, magneto-optics, and opto-electronics.
The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of ZSiNRs in both ferromagnetic and antiferromagnetic states are considered. Doping effects of elements from groups III and V, in a parallel or antiparallel magnetic configuration of the two electrodes, are discussed. Switching on and off the external magnetic field, we may convert the metallic ferromagnetic ZSiNRs into insulating antiferromagnetic ZSiNRs. In …
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to poor material for optoelectronic devices in a wide range of energy. Using substitutional N or B dopant atoms, we find that the band gap can be tuned and the optical properties can be improved. In the N(B)-doped BeO monolayer, the Fermi energy slightly crosses the valence(conduction) band forming a degenerate semiconductor structure. The N or B atoms thus gener…
Despite the importance of Si:P delta-doped wires for modern nanoelectronics, there are currently no computational models of electron transport in these devices. In this paper we present a nonequilibrium Green's function model for electronic transport in a delta-doped wire, which is described by a tight-binding Hamiltonian matrix within a single-band effective-mass approximation. We use this transport model to calculate the current-voltage characteristics of a number of delta-doped wires, achieving good agreement with experiment. To motivate our transport model we have performed density-functio…
Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors, electronic and spintronic devices. O2 is physisorbed on B-, and Ndoped graphene with small adsorption energy and long distance from the graphene plane, indicating the oxidation will not happen; chemisorption is observed on Al-, Si-, P-, Cr- and Mn-doped graphene. The local curvature caused by the large bond length of X-C (X represents the dopants) relative to CC bo…
In this present study, we systematically investigated the structural, electronic, optical and transport properties of pristine and group II, group IVa doped GaS monolayers using density functional theory (DFT). The strong formation energy suggests realization of group II & group IVa doped GaS. A semiconductor to metallic transition occurs in GaS monolayer with doping. Moreover, doped GaS monolayers have shown tunable optical properties. Doped GaS monolayers show optical activity in both ultraviolet (UV) as well as visible region. EEL spectra of GaS shift towards high energy region (red shift) …
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational efficiency of "more rigorous" empirical tight binding and ab initio density functional theory models without sacrificing the accuracy of these methods. The computational efficiency of the TFD model provides improved scalability for large multi-atom simulations, such as of nanoelectronic devices that have experimental interest. We also present the first theoretically …
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si doped TiO$_{2}$ nanotubes are more stable than those doped with Ge, Sn, or Pb. All dopants lower the band gap, except the (Ge, Sn) co-doped structure, the decrease depending on the concentration and the type of dopant. Correspondingly, a redshift in the optical properties for all kinds of dopings is obtained. Even though a Pb mono- and co-doped TiO$_{2}$ nanotu…
A significant advance toward achieving practical applications of graphene as a two-dimensional material in nanoelectronics would be provided by successful synthesis of both n-type and p-type doped graphene. However reliable doping and a thorough understanding of carrier transport in the presence of charged impurities governed by ionized donors or acceptors in the graphene lattice are still lacking. Here we report experimental realization of few-layer nitrogen-doped (N-doped) graphene sheets by chemical vapor deposition of organic molecule 1, 3, 5-triazine on Cu metal catalyst. By reducing the …
We study the spin transport and polarization properties of manganese-doped dual-guanine molecules connected to graphene leads using non-equilibrium Green's function method. It is shown that a manganese doped dual-guanine molecule is a biological semiconductor and behaves as a prefect spin filter. We show that this semiconductor can behave as a spin switch when the Rashba spin-orbit interaction is considered. In addition, it is shown that, a large conductance is observed due to the Fano-Kondo-Rashba resonance effect.
Resonant microwave-assisted and DC transport are investigated in degenerately doped silicon single electron transistors. A model based on hopping via localized impurity states is developed and first used to explain both the DC temperature dependence and the AC response. In particular, the non-monotonic power dependence of the resonant current under irradiation is proved to be consistent with spatial Rabi oscillations between these localized states.
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentages. Here, gallium atoms are placed randomly (using a 5-point average) throughout a 128-atom sheet of graphene. These calculations demonstrate the effects of hole doping due to direct atomic substitution, where it is found that a disr…
Angle resolved photoemission spectroscopy is used to observe changes in the electronic structure of bulk-doped topological insulator Cu$_x$Bi$_2$Se$_3$ as additional copper atoms are deposited onto the cleaved crystal surface. Carrier density and surface-normal electrical field strength near the crystal surface are estimated to consider the effect of chemical surface gating on atypical superconducting properties associated with topological insulator order, such as the dynamics of theoretically predicted Majorana Fermion vortices.
Electronic transport properties in armchair shaped edges graphene nanoribbons (AGNRs) doped various impurities have been simulated by the non-equilibrium Green's function approach combined with the first principle calculation based on the density functional theory. We have observed that impurity levels appear in electronic struc-tures, and that the quantization of transmission function is moderated for doped AGNRs. The I-V characteristic can be computed from the transmission function. Our simulation results show that AGNRs doped impurities have higher conductance than the non-doped one.
Electron transport in Si/SiGe modulation-doped heterostructures using Monte Carlo simulation
用蒙特卡罗模拟研究了拉伸应变Si 1-xGex/Si/Si 1-xGex异质结构中二维气体的电子输运.首先研究了非栅调制掺杂结构中的电子迁移率。在较宽的电子密度范围内，计算结果与实验结果吻合得很好.迁移率通常在高掺杂结构中的1100 cm 2/Vs和低电子密度下的2800 cm 2/Vs之间变化。的迁移率被证明是显着影响的间隔层的厚度分离的应变Si沟道的脉冲掺杂的供应层。在此基础上，研究了寄生路径贡献可以忽略的栅控调制掺杂结构中的电子输运。的迁移率被证明是高于可比ungated结构和依赖于栅极电压，作为远程杂质屏蔽的电子密度依赖的结果。
In the present theoretical work we have considered impurities, either boron or phosphorous, located at different substitutional sites in silicon quantum dots (Si-QDs) with diameters around 1.5\,nm, embedded in a SiO2 matrix. Formation energy calculations reveal that the most energetically-favored doping sites are inside the QD and at the Si/SiO2 interface for P and B impurities, respectively. Furthermore, electron and hole transport calculations show in all the cases a strong reduction of the minimum voltage threshold, and a corresponding increase of the total current in the low-voltage regime…
The double carrier transport has been observed in thin film black phosphorus (BP) field effect transistor (FET) devices in highly electron doped region. BP thin films with typical thickness of 15 nm were encapsulated by hexagonal boron nitride (h-BN) thin films to avoid degradation by air exposure. Their Hall mobility has reached 5300 cm2/Vs and 5400 cm2/Vs at 4.2 K in the hole and electron doped regions, respectively. The gate voltage dependence of conductivity exhibits an anomalous shoulder structure in electron doped region. In addition, at gate voltages above the shoulder, the magnetoresis…
One-dimensional (1D) quantum wires, which are functionalized by magnetic ad-atoms, can host ballistic helical transport. Helicity protects transport from an undesirable influence of material imperfections, and it makes the magnetically doped wire a very promising element for nanoelectronics and spintronics. However, fabricating purely 1D conductors is experimentally very challenging and not always feasible. In this paper, we show that the protected helical transport can exist even in quasi-1D wires. We model the quasi-1D magnetically doped wire as two coupled dense 1D Kondo chains. Each chain …
We theoretically study the spin and charge generation along with the electron transport on a disordered surface of a doped three-dimensional topological insulator/magnetic insulator junction by using Green's function techniques. We find that the spin and charge current are induced by not only local but also nonlocal magnetization dynamics through nonmagnetic impurity scattering on the disordered surface of the doped topological insulator. We also clarify that the spin current as well as charge density are induced by spatially inhomogeneous magnetization dynamics, and the spin current diffusive…
We investigate the competition between the superconducting and the excitonic phases on Dirac electrons on a bipartite planar lattice. The conditions for the appearance of superconductivity or excitonic condensate are given by the minima of the free energy and our results are explained.
The effect due to doping by B, Si, N on the magneto-transport properties of graphene is investigated using the generalized tight-binding model in conjunction with the Kubo formula. The crucial electronic and transport properties are greatly diversified by the type of dopant and doping concentration. The contribution from the guest atoms may open a band gap, thereby giving rise to the rich Landau level energy spectra and consequently the unique quantum Hall conductivity. The Fermi energy-dependent quantum Hall effect appears as a step structure having both integer and half-integer plateaus. Dop…
