Abstract
Recent experiments have realized the Bose–Einstein condensation of excitons, known as exciton condensation, in extended systems such as bilayer graphene and van der Waals heterostructures. Here we computationally demonstrate the beginnings of exciton condensation in multilayer, molecular-scale van der Waals stacks composed of benzene subunits. The populations of excitons, which are computed from the largest eigenvalue of the particle-hole reduced density matrix (RDM) through advanced variational RDM calculations, are shown to increase with the length of the stack. The large eigenvalue indicates a nonclassical long-range ordering of the excitons that can support the frictionless flow of energy. Moreover, we use chemical substitutions and geometric modifications to tune the extent of the condensation. Results suggest exciton condensation in a potentially large family of molecular systems with applications to energy-efficient transport.
Highlights
Recent experiments have realized the Bose−Einstein condensation of excitons, known as exciton condensation, in extended systems such as bilayer graphene and van der Waals heterostructures
We demonstrate an increase in the degree of exciton condensation with the number of benzene subunits in the stack
The angle of rotation (θ) between each benzene layer in the bilayer system is varied from 0° to 60°, establishing that the greatest character of exciton condensation occurs for systems composed of aligned benzene subunits (θ = 0°, 60°, 120°, ...)
Summary
Recent experiments have realized the Bose−Einstein condensation of excitons, known as exciton condensation, in extended systems such as bilayer graphene and van der Waals heterostructures. We demonstrate an increase in the degree of exciton condensation with the number of benzene subunits in the stack (system size).
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