Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 44, Pages 25524-25529Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b09087
Keywords
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Funding
- National Science Foundation (NSF) [DMR-1434854]
- NSF MRSEC Program [DMR-1720256]
- NSF [ACI-1548562]
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Hexagonal boron nitride (h-BN) is widely used in two-dimensional electronics and serves as a host for single-photon emitters. We study the electronic structure of h-BN as a function of the number of layers and take into account different stacking configurations. Using first-principles calculations based on a hybrid functional, we find that the band gap of a single monolayer is direct, while for thicknesses above a monolayer, the band gap is indirect. By examining the positions of the band edges with respect to the vacuum level, we find this direct-to-indirect transition to be driven by a shift in the conduction-band minimum at the M point; this shift changes the band gap by 0.5 eV, going from a single monolayer to bulk. We analyze these results in terms of the orbital composition of the band edges at different high-symmetry points in the Brillouin zone.
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