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Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of commonly used metals (Al, Ag. Cu, Au, Cr, Ni, Ti, and Pd) via both ab initio electronic structure calculations and more reliable quantum transport simulations. Strong interactions are found between all the checked metals, with the energy band structure of ML phosphorene destroyed. In terms of the quantum transport simulations, ML phosphorene forms a n-type Schottky contact with Au, Cu, Cr, Al, and Ag electrodes, with electron Schottky barrier heights (SBHs) of 0.30, 0.34, 0.37, 0.51, and 0.52 eV, respectively, and p-type Schottky contact with Ti, Ni, and Pd electrodes, with hole SBHs of 0.30, 0.26, and 0.16 eV, respectively. These results are in good agreement with available experimental data. Our findings not only provide an insight into the ML phosphorene-metal interfaces but also help in ML phosphorene based device design.
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Moire superlattices of van der Waals heterostructures provide a powerful new way to engineer the electronic structures of two-dimensional (2D) materials. Many novel quantum phenomena have emerged in different moire heterostructures, such as correlated insulators, superconductors, and Chern insulators in graphene systems and moire excitons in transition metal dichalcogenide (TMDC) systems. Twisted phosphorene offers another attractive system to explore moire physics because phosphorene features an anisotropic rectangular lattice, different from the isotropic hexagonal lattice in graphene and TMDC. Here we report emerging anisotropic moire optical transitions in twisted monolayer/bilayer phosphorene. The optical resonances in phosphorene moire superlattice depend sensitively on the twist angle between the monolayer and bilayer. Surprisingly, even for a twist angle as large as 19{deg} the moire heterostructure exhibits optical resonances completely different from those in the constituent monolayer and bilayer phosphorene. The new moire optical resonances exhibit strong linear polarization, with the principal axis lying close to but different from the optical axis of bilayer phosphorene. Our ab initio calculations reveal that the {Gamma}-point direct bandgap and the rectangular lattice of phosphorene, unlike the K-point bandgap of hexagonal lattice in graphene and TMDC, give rise to the remarkably strong moire physics in large-twist-angle phosphorene heterostructures. Our results highlight the exciting opportunities to explore moire physics in phosphorene and other van der Waals heterostructures with different lattice configurations.
We study transport properties of a phosphorene monolayer in the presence of single and multiple potential barriers of height $U_0$ and width $d$, using both continuum and microscopic lattice models, and show that the nature of electron transport along its armchair edge ($x$ direction) is qualitatively different from its counterpart in both conventional two-dimensional electron gas with Schrodinger-like quasiparticles and graphene or surfaces of topological insulators hosting massless Dirac quasiparticles. We show that the transport, mediated by massive Dirac electrons, allows one to achieve collimated quasiparticle motion along $x$ and thus makes monolayer phosphorene an ideal experimental platform for studying Klein paradox. We study the dependence of the tunneling conductance $G equiv G_{xx}$ as a function of $d$ and $U_0$, and demonstrate that for a given applied voltage $V$ its behavior changes from oscillatory to decaying function of $d$ for a range of $U_0$ with finite non-zero upper and lower bounds, and provide analytical expression for these bounds within which $G$ decays with $d$. We contrast such behavior of $G$ with that of massless Dirac electrons in graphene and also with that along the zigzag edge ($y$ direction) in phosphorene where the quasiparticles obey an effective Schrodinger equation at low energy. We also study transport through multiple barriers along $x$ and demonstrate that these properties hold for transport through multiple barrier as well. Finally, we suggest concrete experiments which may verify our theoretical predictions.
Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the presence of optical transitions and triplet-singlet intersystem crossing processes for fingerprinting these defect qubits. As an illustrative example, we discuss the initialization and readout principles of an antisite qubit in WS2, which is expected to be stable against interlayer interactions in a multilayer structure for qubit isolation and protection in future qubit-based devices. Our study opens a new pathway for creating scalable, room-temperature spin qubits in 2D TMDs.
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure calculations. For this purpose, we choose the binary systems XY consisting of equal numbers of group IV (X = C, Si, Ge, Sn) and group VI elements (Y = O, S, Se, Te) in three geometrical configurations, the puckered, buckled and planar structures. The results of binding energy calculations show that all the binary systems studied are energetically stable. It is observed that, the puckered structure, similar to that of phosphorene, is the energetically most stable geometric configuration. Our results of electronic band structure predict that puckered SiO and CSe are direct band semiconductors with gaps of 1.449 and 0.905 eV, respectively. Band structure of CSe closely resembles that of phosphorene. Remaining group IV-VI binary monolayers in the puckered configuration and all the buckled monolayers are also semiconductors, but with indirect band gaps. Importantly, we find that the difference between indirect and direct band gaps is very small for many puckered monolayers. Thus, there is a possibility of making these systems undergo transition from indirect to direct band gap semiconducting state by a suitable external influence. Indeed, we show in the present work that seven binary monolayers namely SnS, SiSe, GeSe, SnSe, SiTe, GeTe and SnTe become direct band gap semiconductors when they are subjected to a small mechanical strain (<= 3 %). This makes nine out of sixteen binary monolayers studied in the present work direct band gap semiconductors. Thus, there is a possibility of utilizing these binary counterparts of phosphorene in future light-emitting diodes and solar cells.
The semiconductor-metal junction is one of the most critical factors for high performance electronic devices. In two-dimensional (2D) semiconductor devices, minimizing the voltage drop at this junction is particularly challenging and important. Despite numerous studies concerning contact resistance in 2D semiconductors, the exact nature of the buried interface under a three-dimensional (3D) metal remains unclear. Herein, we report the direct measurement of electrical and optical responses of 2D semiconductor-metal buried interfaces using a recently developed metal-assisted transfer technique to expose the buried interface which is then directly investigated using scanning probe techniques. We characterize the spatially varying electronic and optical properties of this buried interface with < 20 nm resolution. To be specific, potential, conductance and photoluminescence at the buried metal/MoS2 interface are correlated as a function of a variety of metal deposition conditions as well as the type of metal contacts. We observe that direct evaporation of Au on MoS2 induces a large strain of ~5% in the MoS2 which, coupled with charge transfer, leads to degenerate doping of the MoS2 underneath the contact. These factors lead to improvement of contact resistance to record values of 138 kohm-um, as measured using local conductance probes. This approach was adopted to characterize MoS2-In/Au alloy interfaces, demonstrating contact resistance as low as 63 kohm-um. Our results highlight that the MoS2/Metal interface is sensitive to device fabrication methods, and provides a universal strategy to characterize buried contact interfaces involving 2D semiconductors.
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