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- W2951457514 abstract "We present systematic ab initio calculations of the charge carrier correlations between adjacent layers of two-dimensional materials in the presence of both charged impurity and strain disorder potentials using the examples of monolayer and bilayer graphene. For the first time, our analysis yields unambiguous first-principles quantum corrections to the Thomas--Fermi densities for interacting two-dimensional systems described by orbital-free density functional theory. Specifically, using density-potential functional theory, we find that quantum corrections to the quasi-classical Thomas-Fermi approximation have to be taken into account even for heterostructures of mesoscopic size. In order for the disorder-induced puddles of electrons and holes to be anti-correlated at zero average carrier density for both layers, the strength of the strain potential has to exceed that of the impurity potential by at least a factor of ten, with this number increasing for smaller impurity densities. Furthermore, our results show that quantum corrections have a larger impact on puddle correlations than exchange does, and they are necessary for properly predicting the experimentally observed Gaussian energy distribution at charge neutrality." @default.
- W2951457514 created "2019-06-27" @default.
- W2951457514 creator A5022082976 @default.
- W2951457514 creator A5041386051 @default.
- W2951457514 creator A5068196323 @default.
- W2951457514 date "2019-06-13" @default.
- W2951457514 modified "2023-09-25" @default.
- W2951457514 title "First-principles quantum corrections for carrier correlations in double-layer two-dimensional heterostructures" @default.
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- W2951457514 doi "https://doi.org/10.1103/physrevb.99.235415" @default.