AI Article Synopsis
- The study develops a method called stochastic many-body perturbation theory to analyze quasiparticle excitations in twisted bilayer phosphorene under 2D periodic boundary conditions.
- This approach is efficient and can handle large systems with over 2700 atoms and more than 13,500 valence electrons, revealing interesting properties like band splitting and localized impurity states caused by structural changes.
- Findings suggest that the energy variations of these impurity states, influenced by the twisting angle and other effects, could be relevant for understanding various low-dimensional materials with similar Moiré structures.
Article Abstract
We implement stochastic many-body perturbation theory for systems with 2D periodic boundary conditions. The method is used to compute quasiparticle excitations in twisted bilayer phosphorene. Excitation energies are studied using stochastic [Formula: see text] and partially self-consistent [Formula: see text] approaches. The approach is inexpensive; it is used to study twisted systems with unit cells containing >2700 atoms (>13 500 valence electrons), which corresponds to a minimum twisting angle of [Formula: see text] [Formula: see text]. Twisted bilayers exhibit band splitting, increased localization and formation of localized Moiré impurity states, as documented by band-structure unfolding. Structural changes in twisted structures lift band degeneracies. Energies of the impurity states vary with the twisting angle due to an interplay between non-local exchange and polarization effects. The mechanisms of quasiparticle energy (de)stabilization due to twisting are likely applicable to a wide range of low-dimensional Moiré superstructures.
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| http://dx.doi.org/10.1088/1361-648X/ab6d8c | DOI Listing |
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