Huge excitonic effects in layered hexagonal boron nitride - Archive ouverte HAL
Article Dans Une Revue Physical Review Letters Année : 2006

Huge excitonic effects in layered hexagonal boron nitride

Résumé

The all-electron GW approximation energy band gap of bulk hexagonal boron nitride is shown to be of indirect type. The resulting computed in-plane polarized optical spectrum, obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function, is in excellent agreement with experiment and has a strong anisotropy compared to out-of-plane polarized spectrum. A detailed analysis of the excitonic structures within the band gap shows that the low-lying excitons belong to the Frenkel class and are tightly confined within the layers. The calculated exciton binding energy is much larger than that obtained by Watanabe et al. [Nat. Mater. 3, 404 (2004).] based on a Wannier model assuming h−BN to be a direct-band-gap semiconductor.

Dates et versions

hal-00204993 , version 1 (16-01-2008)

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Brice Arnaud, Sébastien Lebègue, Philippe Rabiller, Mebarek Alouani. Huge excitonic effects in layered hexagonal boron nitride. Physical Review Letters, 2006, 96 (2), pp.026402/1-4. ⟨10.1103/PhysRevLett.96.026402⟩. ⟨hal-00204993⟩
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