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Register a new userMulti-scale approach for strain-engineering of phosphorene
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A multi-scale approach for the theoretical description of deformed phosphorene is presented. This approach combines a valence-force model to relate macroscopic strain to microscopic displacements of atoms and a tight-binding model with distance-dependent hopping parameters to obtain electronic properties. The resulting self-consistent electromechanical model is suitable for large-scale modeling of phosphorene devices. We demonstrate this for the case of an inhomogeneously deformed phosphorene drum, which may be used as an exciton funnel.
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Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst in the application of water splitting hydrogen production based on density functional theory calculations. Lattice dynamic calculations demonstrated the stability for such kind of artificial materials under different strains. The phosphorene lattice is unstable under compression strains and could be crashed. Whereas, phosphorene lattice shows very good stability under tensile strains. Further guarantee of the stability of phosphorene in liquid water is studied by ab initio molecular dynamics simulations. Tunable band gap from 1.54 eV at ambient condition to 1.82 eV under tensile strains for phosphorene is evaluated using parameter-free hybrid functional calculations. Appropriate band gaps and band edge alignments at certain pH demonstrate the potential application of phosphorene as a sufficiently efficient photocatalyst for visible light water splitting. We found that the strained phosphorene exhibits significantly improved photocatalytic properties under visible-light irradiation by calculating optical absorption spectra. Negative splitting energy of absorbed H2O indicates the water splitting on phosphorene is energy favorable both without and with strains.
Strain engineering is one of the key technologies for using graphene as an electronic device: the strain-induced pseudo-gauge field reflects Dirac electrons, thus opening the so-called conduction gap. Since strain accumulates in constrictions, graphene nanoconstrictions can be a good platform for this technology. On the other hand, in the graphene nanoconstrictions, Fabry-Perot type quantum interference dominates the electrical conduction at low bias voltages. We argue that these two effects have different strain dependence; the pseudo-gauge field contribution is symmetric with respect to positive (tensile) and negative (compressive) strain, whereas the quantum interference is antisymmetric. As a result, a peculiar strain dependence of the conductance appears even at room temperatures.
Mechanical strain plays a key role in the physics and operation of nanoscale semiconductor systems, including quantum dots and single-dopant devices. Here we describe the design of a nanoelectronic device where a single nuclear spin is coherently controlled via nuclear acoustic resonance (NAR) through the local application of dynamical strain. The strain drives spin transitions by modulating the nuclear quadrupole interaction. We adopt an AlN piezoelectric actuator compatible with standard silicon metal-oxide-semiconductor processing, and optimize the device layout to maximize the NAR drive. We predict NAR Rabi frequencies of order 200 Hz for a single $^{123}$Sb nucleus in a wide region of the device. Spin transitions driven directly by electric fields are suppressed in the center of the device, allowing the observation of pure NAR. Using electric field gradient-elastic tensors calculated by density-functional theory, we extend our predictions to other high-spin group-V donors in silicon, and to the isoelectronic $^{73}$Ge atom.
A Kekule bond texture in graphene modifies the electronic band structure by folding the Brillouin zone and bringing the two inequivalent Dirac points to the center. This can result, in the opening of a gap (Kek-O) or the locking of the valley degree of freedom with the direction of motion (Kek-Y). We analyze the effects of uniaxial strain on the band structure of Kekule-distorted graphene for both textures. Using a tight-binding approach, we introduce strain by considering the hopping renormalization and corresponding geometrical modifications of the Brillouin zone. We numerically evaluate the dispersion relation and present analytical expressions for the low-energy limit. Our results indicate the emergence of a Zeeman-like term due to the coupling of the pseudospin with the pseudomagnetic strain potential which separates the valleys by moving them in opposite directions away from the center of the Brillouin zone. For the Kek-O phase, this results in a competition between the Kekule parameter that opens a gap and the magnitude of strain which closes it. While for the Kek-Y phase, in a superposition of two shifted Dirac cones. As the Dirac cones are much closer in the supperlattice reciprocal space that in pristine graphene, we propose strain as a control parameter for intervalley scattering.
The observation of novel physical phenomena such as Hofstadters butterfly, topological currents and unconventional superconductivity in graphene have been enabled by the replacement of SiO$_2$ with hexagonal Boron Nitride (hBN) as a substrate and by the ability to form superlattices in graphene/hBN heterostructures. These devices are commonly made by etching the graphene into a Hall-bar shape with metal contacts. The deposition of metal electrodes, the design and specific configuration of contacts can have profound effects on the electronic properties of the devices possibly even affecting the alignment of graphene/hBN superlattices. In this work we probe the strain configuration of graphene on hBN contacted with two types of metal contacts, two-dimensional (2D) top-contacts and one-dimensional (1D) edge-contacts. We show that top-contacts induce strain in the graphene layer along two opposing leads, leading to a complex strain pattern across the device channel. Edge-contacts, on the contrary, do not show such strain pattern. A finite-elements modelling simulation is used to confirm that the observed strain pattern is generated by the mechanical action of the metal contacts clamped to the graphene. Thermal annealing is shown to reduce the overall doping whilst increasing the overall strain, indicating and increased interaction between graphene and hBN. Surprisingly, we find that the two contacts configurations lead to different twist-angles in graphene/hBN superlattices, which converge to the same value after thermal annealing. This observation confirms the self-locking mechanism of graphene/hBN superlattices also in the presence of strain gradients. Our experiments may have profound implications in the development of future electronic devices based on heterostructures and provide a new mechanism to induce complex strain patterns in 2D materials.
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