Structural degeneracies underpin the ferroic behavior of next-generation two-dimensional materials, and lead to peculiar two-dimensional structural transformations under external fields, charge doping and/or temperature. The most direct indicator of the ease of these transformations is an {\em elastic energy barrier}, defined as the energy difference between the (degenerate) structural ground state unit cell, and a unit cell with an increased structural symmetry. Proximity of a two-dimensional material to a bulk substrate can affect the magnitude of the critical fields and/or temperature at which these transformations occur, with the first effect being a relative charge transfer, which could trigger a structural quantum phase transition. With this physical picture in mind, we report the effect of modest charge doping (within $-0.2$ and $+0.2$ electrons per unit cell) on the elastic energy barrier of ferroelastic black phosphorene and nine ferroelectric monochalcogenide monolayers. The elastic energy barrier $J_s$ is the energy needed to create a $Pnm2_1\to P4/nmm$ two-dimensional structural transformation. Similar to the effect on the elastic energy barrier of ferroelastic SnO monolayers, group-IV monochalcogenide monolayers show a tunable elastic energy barrier for similar amounts of doping: a decrease (increase) of $J_s$ can be engineered under a modest hole (electron) doping of no more than one tenth of an electron or a hole per atom.
The discovery of archetypal two-dimensional (2D) materials provides enormous opportunities in both fundamental breakthroughs and device applications, as evident by the research booming in graphene, atomically thin transition-metal chalcogenides, and few-layer black phosphorous in the past decade. Here, we report a new, large family of semiconducting dialkali-metal monochalcogenides (DMMCs) with an inherent A$_{2}$X monolayer structure, in which two alkali sub-monolayers form hexagonal close packing and sandwich the triangular chalcogen atomic plane. Such unique lattice structure leads to extra…
The ability to switch between distinct states of polarization comprises the defining property of ferroelectrics. However, the microscopic mechanism responsible for switching is not well understood and theoretical estimates based on coherent monodomain switching typically overestimate experimentally determined coercive fields by orders of magnitude. In this work we present a detailed first principles characterization of domain walls (DWs) in two-dimensional ferroelectric GeS, GeSe, SnS and SnSe. In particular, we calculate the formation energies and migration barriers for 180 and 90 DWs, and th…
Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane intrinsic electric polarization are shown to be metastable by three independendent methods. First, we uncover a coordination-preserving structural transformation from the low-buckled honeycomb structure onto the lower-energy Pnm2$_1$ (or Pmmn for PbS, PbSe, and PbTe) phase to estimate {\em energy barriers} $E_B$ that must be overcome during such structural transfor…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the following results: (a) The in-plane unit cell changes its area in going from the bulk to a monolayer. The change of in-plane distances implies that bonds weaker than covalent or ionic ones are at work within the monolayers themselves. This observation is relevant for the prediction of the critical temperature $T_c$. (b) There is a hierarchy of independent parameters…
A simple and highly reproducible single electron transistor (SET) has been fabricated using gated silicon nanowires. The structure is a metal-oxide-semiconductor field-effect transistor made on silicon-on-insulator thin films. The channel of the transistor is the Coulomb island at low temperature. Two silicon nitride spacers deposited on each side of the gate create a modulation of doping along the nanowire that creates tunnel barriers. Such barriers are fixed and controlled, like in metallic SETs. The period of the Coulomb oscillations is set by the gate capacitance of the transistor and ther…
We investigate electron transporting through a two-dimensional ferromagnetic/normal/ferromagnetic tunnel junction on the surface of a three-dimensional topological insulator with taking into $δ$ doping account. It is found that the conductance oscillates with the Fermi energy, the position and the aptitude of the $δ$ doping. Also the conductance depends sensitively on the direction of the magnetization of the two ferromagnets, which originate from the control of the spin flow due to spin-momentum locked. It is found that the conductance is the maximum at the parallel configuration while it is …
We present here the electronic structure and optical properties of InGaAs quantum wells with barrier doped with Manganese. We calculated the electronic states and optical emission within the envelope function and effective mass approximations using the spin-density functional theory in the presence of an external magnetic field. We observe magneto-oscillations of the Landau levels at low-magnetic fields (B < 5 T) that are dominated by the magnetic interaction between holes spin and Mn spin, while at high magnetic fields the spin-polarization of the hole gas is the dominant effect. Our results …
Stone-Wales transformation is a key mechanism responsible for growth, transformation, and fusion in fullerene, carbon nanotube and other carbon nanostructures. These topological defects also substantially alter the physical and chemical properties of the carbon nanostructures. However, this transformation is thermodynamically limited by very high activation energy (\sim 7 eV in fullerene), which can get reduced due to the presence of hydrogen, extra carbon atom, or due to endohedral metal doping. Using first-principles density functional calculations, we show that the substitutional boron dopi…
We theoretically study the properties of thermal conductance in a normal-insulator-superconductor junction of silicene for both thin and thick barrier limit. We show that while thermal conductance displays the conventional exponential dependence on temperature, it manifests a nontrivial oscillatory dependence on the strength of the barrier region. The tunability of the thermal conductance by an external electric field is also investigated. Moreover, we explore the effect of doping concentration on thermal conductance. In the thin barrier limit, the period of oscillations of the thermal conduct…
The inherent asymmetry of the electric transport in graphene is attributed to Klein tunneling across barriers defined by $\textit{pn}$-interfaces between positively and negatively charged regions. By combining conductance and shot noise experiments we determine the main characteristics of the tunneling barrier (height and slope) in a high-quality suspended sample with Au/Cr/Au contacts. We observe an asymmetric resistance $R_{\textrm{odd}}=100-70$ $Ω$ across the Dirac point of the suspended graphene at carrier density $|n_{\rm G}|=0.3-4 \cdot 10^{11}$ cm$^{-2}$, while the Fano factor displays …
We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $Δ$ strongly depends on the magnitude and character of the graphene's doping ($δn$): it increases for hole doping ($δn<0$) and decreases for electron doping ($δn>0$). Near the neutrality point the functional dependence can be approximately by $Δ=Δ_0-α\, δn$ where $α\simeq6\times10^{-12}$ meVcm$^2$. This effect leads to significant changes of the diffusion constant with doping even at room temperature and could also affect the low temperature d…
Spin-orbit interaction (SOI) in low-dimensional systems results in the fascinating property of spin-momentum locking. In a Rashba system the inversion symmetry normal to the plane of a two-dimensional (2D) electron gas is broken, generating a Fermi surface spin texture reminiscent of spin vortices of different radii. This can be exploited in a spin-based field-effect transistor (spin- FET), where the Rashba system forms a 2D channel between ferromagnetic (FM) source and drain electrodes. The electron spin precesses when propagating through the Rashba channel and spin orientations (anti)paralle…
A theoretical model is presented to reveal the mechanism of B doping into graphene in the microwave plasma experiment choosing trimethylboron as the doping source (ACS NANO 6 (2012) 1970). The results show that the reason for B doping comes from the combinational interaction of B and other groups (C, H, CH, CH2 or CH3) decomposing from trimethylboron and the doping undergoes two crucial steps. The minimal energy path for the first step are determined. The obtained energy barrier of considered cases fall into the range of 0.02-0.43 eV, supporting the fact that the substituting B for C can easil…
Design, epitaxial growth, and resonant spectroscopy of CdSe Quantum Dots (QDs) embedded in an innovative (Zn,Cd)Se barrier are presented. The (Zn,Cd)Se barrier enables shifting of QDs energy emission down to 1.87 eV, that is below the energy of Mn$^{2+}$ ions internal transition (2.1 eV). This opens a perspective for implementation of epitaxial CdSe QDs doped with several Mn ions as, e. g., the light sources in high quantum yield magnetooptical devices. Polarization resolved Photoluminescence Excitation measurements of individual QDs reveal sharp ($Γ<$ 150 $μ$eV) maxima and transfer of optical…
Low-dimensional multiferroic materials hold great promises in miniaturized device applications such as nanoscale transducers, actuators, sensors, photovoltaics, and nonvolatile memories. Here, using first-principles theory we predict that two-dimensional (2D) monolayer Group IV monochalcogenides including GeS, GeSe, SnS, and SnSe are a class of 2D semiconducting multiferroics with strongly coupled giant in-plane spontaneous ferroelectric polarization and spontaneous ferroelastic lattice strain that are thermodynamically stable at room temperature and beyond, and can be effectively modulated by…
We calculate the differential, total, and transport cross-sections for scattering of two-dimensional massless Dirac electrons by a circular barrier. For scatterer of a small radius, the cross-sections are dominated by quantum effects such as resonant scattering that can be computed using the partial-wave series. Scattering by larger size barriers is better described within the classical picture of reflection and refraction of rays, which leads to phenomena of caustics, rainbow, and critical scattering. Refraction can be negative if the potential of the scatterer is repulsive, so that a p-n jun…
In order to realize applications of hydrogen-adsorbed graphene, a main issue is how to control hydrogen adsorption/desorption at room temperature. In this study, we demonstrate the possibility to tune hydrogen adsorption on graphene by applying a gate voltage. The influence of the gate voltage on graphene and its hydrogen adsorption properties was investigated by electrical transport measurements, scanning tunneling microscopy, and density functional theory calculations. We show that more hydrogen adsorbs on graphene with negative gate voltage (p-type doping), compared to that without gate vol…
We study the band structure of graphene's Dirac-Weyl quasi-particles in a one-dimensional magnetic superlattice formed by a periodic sequence of alternating magnetic barriers. The spectrum and the nature of the states strongly depend on the conserved longitudinal momentum and on the barrier width. At the center of the superlattice Brillouin zone we find new Dirac points at finite energies where the dispersion is highly anisotropic, in contrast to the dispersion close to the neutrality point which remains isotropic. This finding suggests the possibility of collimating Dirac-Weyl quasi-particles…
Two key subjects stand out in the pursuit of semiconductor research: material quality and contact technology. The fledging field of atomically thin transition metal dichalcogenides (TMDCs) faces a number of challenges in both efforts. This work attempts to establish a connection between the two by examining the gate-dependent conductance of few-layer (1-5L) WSe2 field effect devices. Measurements and modeling of the subgap regime reveal Schottky barrier transistor behavior. We show that transmission through the contact barrier is dominated by thermionic field emission (TFE) at room temperature…
By selective doping (Be) of the well and barrier regions of p-GaAs/AlGaAs structures we have realized the situation where the upper Hubbard band (A+ centers) has been occupied by holes in the equilibrium. We studied temperature behavior of the Hall effect, variable range hopping conductivity and the photoluminescence spectra of the corresponding structures. The experimental data demonstrated that the binding energy of the A+ states significantly increases with respect to 3D case and strongly depends on well width (9nm,15nm). The localization radii of the A+ states are of the order of well widt…
