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Register a new userStrain impacts on commensurate bilayer graphene superlattices: distorted trigonal warping, emergence of bandgap and direct-indirect bandgap transition
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Due to low dimensionality, the controlled stacking of the graphene films and their electronic properties are susceptible to environmental changes including strain. The strain-induced modification of the electronic properties such as the emergence and modulation of bandgaps crucially depends on the stacking of the graphene films. However, to date, only the impact of strain on electronic properties of Bernal and AA-stacked bilayer graphene has been extensively investigated in theoretical studies. Exploiting density functional theory and tight-binding calculation, we investigate the impacts of in-plane strain on two different class of commensurate twisted bilayer graphene (TBG) which are even/odd under sublattice exchange (SE) parity. We find that the SE odd TBG remains gapless whereas the bandgap increases for the SE even TBG when applying equibiaxial tensile strain. Moreover, we observe that for extremely large mixed strains both investigated TBG superstructures demonstrate direct-indirect bandgap transition.
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Due to atomically thin structure, graphene/hexagonal boron nitride (G/hBN) heterostructures are intensively sensitive to the external mechanical forces and deformations being applied to their lattice structure. In particular, strain can lead to the modification of the electronic properties of G/hBN. Furthermore, moire structures driven by misalignment of graphene and hBN layers introduce new features to the electronic behavior of G/hBN. Utilizing {it ab initio} calculation, we study the strain-induced modification of the electronic properties of diverse stacking faults of G/hBN when applying in-plane strain on both layers, simultaneously. We observe that the interplay of few percent magnitude in-plane strain and moire pattern in the experimentally applicable systems leads to considerable valley drifts, band gap modulation and enhancement of the substrate-induced Fermi velocity renormalization. Furthermore, we find that regardless of the strain alignment, the zigzag direction becomes more efficient for electronic transport, when applying in-plane non-equibiaxial strains.
Two-dimensional transition-metal dichalcogendes $MX_2$ (es. MoS$_2$, WS$_2$, MoSe$_2$, ldots) are among the most promising materials for bandgap engineering. Widely studied in these compounds, by means of ab-initio techniques, is the possibility of tuning the direct-indirect gap character by means of in-plane strain. In such kind of calculations however the lattice degrees of freedom are assumed to be classical and frozen. In this paper we investigate in details the dependence of the bandgap character (direct vs. indirect) on the out-of-plane distance $h$ between the two chalcogen planes in each $MX_2$ unit. Using DFT calculations, we show that the bandgap character is indeed highly sensitive on the parameter $h$, in monolayer as well as in bilayer and bulk compounds, permitting for instance the switching from indirect to direct gap and from indirect to direct gap in monolayer systems. This scenario is furthermore analyzed in the presence of quantum lattice fluctuation induced by the zero-point motion. On the basis of a quantum analysis, we argue that the direct-indirect bandgap transitions induced by the out-of-plane strain as well by the in-plane strain can be regarded more as continuous crossovers rather than as real sharp transitions. The consequences on the physical observables are discussed.
We calculate the form of quasiparticle interference patterns in bilayer graphene within a low-energy description, taking into account perturbatively the trigonal warping terms. We introduce four different types of impurities localized on the A and B sublattices of the first and the second layer, and we obtain closed-form analytical expressions both in real and Fourier spaces for the oscillatory corrections to the local density of states generated by the impurities. Finally, we compare our findings with recent experimental and semi-analytical T-matrix results from arXiv:2104.10620 and we show that there is a very good agreement between our findings and the previous results, as well as with the experimental data.
Methylammonium lead iodide perovskites are considered direct bandgap semiconductors. Here we show that in fact they present a weakly indirect bandgap 60 meV below the direct bandgap transition. This is a consequence of spin-orbit coupling resulting in Rashba-splitting of the conduction band. The indirect nature of the bandgap explains the apparent contradiction of strong absorption and long charge carrier lifetime. Under hydrostatic pressure from ambient to 325 MPa, Rashba splitting is reduced due to a pressure induced ordering of the crystal structure. The nature of the bandgap becomes increasingly more direct, resulting in five times faster charge carrier recombination, and a doubling of the radiative efficiency. At hydrostatic pressures above 325 MPa, MAPI undergoes a reversible phase transition resulting in a purely direct bandgap semiconductor. The pressure-induced changes suggest epitaxial and synthetic routes to higher efficiency optoelectronic devices.
We study the superlattice minibands produced by the interplay between moire pattern induced by hexagonal BN substrate on graphene layer and the interlayer coupling in bilayer graphene with Bernal stacking (BLG). We compare moire miniband features in BLG, where they are affected by the interlayer asymmetry of BLG-hBN heterostructure and trigonal warping characteristic for electrons in Bernal-stacked bilayers with those found in monolayer graphene.
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