In this computational work based on density functional theory we study the electronic and electron transport properties of asymmetric multi-layer MoSSe junctions, known as Janus junctions. Focusing on 4-layer systems, we investigate the influence of
electric field, electrostatic doping, strain, and interlayer stacking on the electronic structure. We discover that a metal to semiconductor transition can be induced by an out-of-plane electric field. The critical electric field for such a transition can be reduced by in-plane biaxial compressive strain. Due to an intrinsic electric field, a 4-layer MoSSe can rectify out-of-plane electric current. The rectifying ratio reaches 34.1 in a model junction Zr/4-layer MoSSe/Zr. This ratio can be further enhanced by increasing the number of MoSSe layers. In addition, we show a drastic sudden vertical compression of 4-layer MoSSe due to in-plane biaxial tensile strain, indicating a second phase transition. Furthermore, an odd-even effect on electron transmission at the Fermi energy for Zr/$n$-layer MoSSe/Zr junctions with $n=1, , 2,, 3, ,dots,, 10$ is observed. These findings reveal the richness of physics in this asymmetric system and strongly suggest that the properties of 4-layer MoSSe are highly tunable, thus providing a guide to future experiments relating materials research and nanoelectronics.
We study gate field effects on the Mn$_{12}$O$_{12}$(COOH)$_{16}$(H$_2$O)$_4$ | graphene | GaAs heterostructure via first-principles calculations. We find that under moderate doping levels electrons can be added to but not taken from the single-molec
ule magnet Mn$_{12}$O$_{12}$(COOH)$_{16}$(H$_2$O)$_4$ (Mn$_{12}$). The magnetic anisotropy energy (MAE) of Mn$_{12}$ decreases as the electron doping level increases, due to electron transfer from graphene to Mn$_{12}$ and change in the band alignment between Mn$_{12}$ and graphene. At an electron doping level of $-5.00 times 10^{13}, textrm{cm}^{-2}$, the MAE decreases by about 18% compared with zero doping. The band alignment between graphene and GaAs is more sensitive to electron doping than to hole doping since the valence band of GaAs is close to the Fermi level. The GaAs substrate induces a small bandgap in the supported graphene under the zero gate field and a nearly strain-free configuration. Finally, we propose a vertical tunnel junction for probing the gate dependence of MAE via electron transport measurements.
This review article provides a birds-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work by our gro
up since 2015 and current work on $textrm{CrI}_3$. We introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard $U$ for 2D systems vs. their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For $textrm{CrI}_3$ we present our new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. We find that a bare bilayer $textrm{CrI}_3$, graphene$,|,$bilayer $textrm{CrI}_3,|,$graphene, $h$-BN$,|,$bilayer $textrm{CrI}_3,|,h$-BN, and $h$-BN$,|,$bilayer $textrm{CrI}_3,|,$graphene all have a different response at high field, while small field the difference is small except for graphene$,|,$bilayer $textrm{CrI}_3,|,$graphene. We conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.
Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as high-$T_c$ superconductivity and quantum spin liquids, due to easy control of doping level through gating and
sensitive dependence of the magic angle on hydrostatic pressure. Experimental observations of correlated insulating states, unconventional superconductivity and ferromagnetism in MATBG indicate that this system exhibits rich exotic phases. In this work, using density functional theory calculations in conjunction with the effective screening medium method, we find the MATBG under pressure at a twisting angle of $2.88unicode{xb0}$ and simulate how its electronic states evolve when doping level and out-of-plane electric field are gate-tuned. Our calculations show that, at doping levels between two electrons and four holes per moir{e} unit cell, a ferromagnetic solution with spin density localized at AA stacking sites is lower in energy than the nonmagnetic solution. The magnetic moment of this ferromagnetic state decreases with both electron and hole doping and vanishes at four electrons/holes doped per moir{e} unit cell. Hybridization between the flat bands at the Fermi level and the surrounding dispersive bands can take place at finite doping. Moreover, upon increasing the out-of-plane electric field at zero doping, a transition from the ferromagnetic state to the nonmagnetic one is seen. We also analyze the interlayer bonding character due to the flat bands via Wannier functions. Finally, we report trivial band topology of the flat bands in the ferromagnetic state at a certain doping level.
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal and its qu
antum phase transitions at low temperatures. This includes a magneto-electric coupling and, when doped with Br, the presence of an exotic Bose-glass state. We systematically show that, by using the generalized gradient approximation (GGA) with inclusion of a van der Waals term to account for weak inter-molecular forces and by introducing a Hubbard $U$ term to the total energy, our calculations reproduce the magnetic anisotropy, the inter-molecular exchange coupling strength and the magneto-electric effect in DTN, which were observed in previous experiments. Further analysis into the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet.
Interfaces between two topological insulators are of fundamental interest in condensed matter physics. Inspired by experimental efforts, we study interfacial processes between two slabs of BiSbTeSe2 (BSTS) via first principles calculations. Topologic
al surface states are absent for the BSTS interface at its equilibrium separation, but our calculations show that they appear if the inter-slab distance is greater than 6 Ang. More importantly, we find that topological interface states can be preserved by inserting two or more layers of hexagonal boron nitride between the two BSTS slabs. In experiments, the electric current tunneling through the interface is insensitive to back gate voltage when the bias voltage is small. Using a first-principles based method that allows us to simulate gate field, we show that at low bias the extra charge induced by a gate voltage resides on the surface that is closest to the gate electrode, leaving the interface almost undoped. This provides clues to understand the origin of the observed insensitivity of transport properties to back voltage at low bias. Our study resolves a few questions raised in experiment, which does not yet offer a clear correlation between microscopic physics and transport data. We provide a road map for the design of vertical tunneling junctions involving the interface between two topological insulators.
Hyperspectral image (HSI) classification has been widely adopted in applications involving remote sensing imagery analysis which require high classification accuracy and real-time processing speed. Methods based on Convolutional neural networks (CNNs
) have been proven to achieve state-of-the-art accuracy in classifying HSIs. However, CNN models are often too computationally intensive to achieve real-time response due to the high dimensional nature of HSI, compared to traditional methods such as Support Vector Machines (SVMs). Besides, previous CNN models used in HSI are not specially designed for efficient implementation on embedded devices such as FPGAs. This paper proposes a novel CNN-based algorithm for HSI classification which takes into account hardware efficiency. A customized architecture which enables the proposed algorithm to be mapped effectively onto FPGA resources is then proposed to support real-time on-board classification with low power consumption. Implementation results show that our proposed accelerator on a Xilinx Zynq 706 FPGA board achieves more than 70x faster than an Intel 8-core Xeon CPU and 3x faster than an NVIDIA GeForce 1080 GPU. Compared to previous SVM-based FPGA accelerators, we achieve comparable processing speed but provide a much higher classification accuracy.
By solving two-component spinor equation for massless Dirac Fermions, we show that graphene under a periodic external magnetic field exhibits a unique energy spectrum: At low energies, Dirac Fermions are localized inside the magnetic region with disc
rete Landau energy levels, while at higher energies, Dirac Fermions are mainly found in non-magnetic regions with continuous energy bands originating from wavefunctions analogous to particle-in-box states of electrons. These findings offer a new methodology for the control and tuning of massless Dirac Fermions in graphene.
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In order to corr
ectly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together with the density of current-carrying electrons are sufficient to determine the properties of the system. Two mean fields, one for current-carrying electrons and the other one for equilibrium electrons can then be derived.By generalizing the Thomas-Fermi-Dirac (TFD) model to non-equilibrium cases, we analytically derived the DMF exchange energy density functional. We implemented the DMF approach into the computational package SIESTA to study non-equilibrium electron transport through molecular junctions. Calculations for a graphene nanoribbon (GNR) junction show that compared with the commonly used textit{ab initio} transport theory, the DMF approach could significantly reduce the electric current at low biases due to the non-equilibrium corrections to the mean field potential in the scattering region.
