Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): Relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics

Two-dimensional covalent organic frameworks (2D-COFs), also referred to as 2D polymer networks, display unusual electronic-structure characteristics, which can significantly enrich and broaden the fields of electronics and spintronics. In this...

Ab initio Study of the Electronic and Optical Properties of Stable Boron Sheet

Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves the triangular lattice symmetry. The boron sheet takes possession of intrinsic metal properties and the electronic bands are comparable to the bands of the graphene that are close to the Fermi level. The real and imaginary parts of the dielectric function show a metallic or semiconductor behaviour, depending on the electric field direction.

Correlated states in doubly-aligned hBN/graphene/hBN heterostructures

Interfacial moiré superlattices in van der Waals vertical assemblies effectively reconstruct the crystal symmetry, leading to opportunities for investigating exotic quantum states. Notably, a two-dimensional nanosheet has top and bottom open surfaces, allowing the specific case of doubly aligned super-moiré lattice to serve as a toy model for studying the tunable lattice symmetry and the complexity of related electronic structures. Here, we show that by doubly aligning a graphene monolayer to both top and bottom encapsulating hexagonal boron nitride (h-BN), multiple conductivity minima are observed away from the main Dirac point, which are sensitively tunable with respect to the small twist angles. Moreover, our experimental evidences together with theoretical calculations suggest correlated insulating states at integer fillings of −5, −6, −7 electrons per moiré unit cell, possibly due to inter-valley coherence. Our results provide a way to construct intriguing correlations in 2D electronic systems in the weak interaction regime.

Radiation defects in NaCl matrix with reduced lattice symmetry caused by light cation doping and elastic uniaxial deformation

The processes of radiation defect creation and radiative relaxation of electronic excitations under applied local or/and uniaxial elastic deformation have been studied in NaCl crystals by means of optical absorption, luminescence and thermoactivation spectroscopy methods. In NaCl:Li at 80 K, X-ray-induced absorption bands peaked around 3.35 and 4.6 eV have been detected and ascribed to interstitial halide atoms located nearby Li impurity cations, HA(Li) centres. Subsequent thermal annealing of HA(Li) centres leads to the formation of polyhalide centres responsible for the absorption band at 5.35 eV. In an X-irradiated and stressed NaCl:Li crystal (degree of uniaxial elastic deformation of ε = 0.9%), the peak of thermally stimulated luminescence at ~115 K is composed of the ~2.7-eV emission appearing, in our opinion, due to the recombination of the electron, thermally released from an F′ centre, with a hole-type HA(Li) centre. The applied uniaxial elastic stress facilitates the self-trapping of anion excitons in regular regions of a NaCl lattice and impedes the energy transfer by mobile excitons to impurities/defects and, in turn, attenuates the Br-related luminescence peaked at 3.95 eV with respect to the π-emission of self-trapped excitons (~3.35 eV). The 3.95 eV emission has been detected in a natural NaCl crystal containing homologous Br impurity ions.

Order–disorder transition of a rigid cage cation embedded in a cubic perovskite

The structure and properties of organic–inorganic hybrid perovskites are impacted by the order–disorder transition, whose driving forces from the organic cation and the inorganic framework cannot easily be disentangled. Herein, we report the design, synthesis and properties of a cage-in-framework perovskite AthMn(N3)3, where Ath+ is an organic cation 4-azatricyclo[2.2.1.02,6]heptanium. Ath+ features a rigid and spheroidal profile, such that its molecular reorientation does not alter the cubic lattice symmetry of the Mn(N3)3− host framework. This order–disorder transition is well characterized by NMR, crystallography, and calorimetry, and associated with the realignment of Ath+ dipole from antiferroelectric to paraelectric. As a result, an abrupt rise in the dielectric constant was observed during the transition. Our work introduces a family of perovskite structures and provides direct insights to the order–disorder transition of hybrid materials.

Effective Hamiltonian for silicene under arbitrary strain from multi-orbital basis

A tight-binding (TB) Hamiltonian is derived for strained silicene from a multi-orbital basis. The derivation is based on the Slater–Koster coupling parameters between different orbitals across the silicene lattice and takes into account arbitrary distortion of the lattice under strain, as well as the first and second-order spin–orbit interactions (SOI). The breaking of the lattice symmetry reveals additional SOI terms which were previously neglected. As an exemplary application, we apply the linearized low-energy TB Hamiltonian to model the current-induced spin accumulation in strained silicene coupled to an in-plane magnetization. The interplay between symmetry-breaking and the additional SOI terms induces an out-of-plane spin accumulation. This spin accumulation remains unbalanced after summing over the Fermi surfaces of the occupied bands and the two valleys, and can thus be utilized for spin torque switching.