Strong charge-transfer excitonic effects and the Bose-Einstein exciton condensate in graphane.
TLDR
Using first principles many-body theory methods (GW+Bethe-Salpeter equation) it is demonstrated that the optical properties of graphane are dominated by localized charge-transfer excitations governed by enhanced electron correlations in a two-dimensional dielectric medium.Abstract:
Using first principles many-body theory methods (GW+Bethe-Salpeter equation) we demonstrate that the optical properties of graphane are dominated by localized charge-transfer excitations governed by enhanced electron correlations in a two-dimensional dielectric medium. Strong electron-hole interaction leads to the appearance of small radius bound excitons with spatially separated electron and hole, which are localized out of plane and in plane, respectively. The presence of such bound excitons opens the path towards an excitonic Bose-Einstein condensate in graphane that can be observed experimentally.read more
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Many-body perturbation theory calculations using the yambo code.
Davide Sangalli,Andrea Ferretti,Henrique Pereira Coutada Miranda,Claudio Attaccalite,Ivan Marri,Elena Cannuccia,Elena Cannuccia,Pedro Melo,M. Marsili,Fulvio Paleari,Antimo Marrazzo,Gianluca Prandini,Pietro Bonfà,Michael O. Atambo,Fabio Affinito,Maurizia Palummo,Alejandro Molina-Sanchez,Conor Hogan,Myrta Grüning,Daniele Varsano,Andrea Marini +20 more
TL;DR: yambo as mentioned in this paper is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods using ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit.
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Excitons in van der Waals heterostructures: The important role of dielectric screening
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References
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