Accurate Many-Body Calculation of Electronic and Optical Band Gap of Bulk Hexagonal Boron Nitride

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F19%3AA2001XPD" target="_blank" >RIV/61988987:17310/19:A2001XPD - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/CP/C8CP07328G" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2019/CP/C8CP07328G</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C8CP07328G" target="_blank" >10.1039/C8CP07328G</a>

Result language
angličtina
Original language name
Accurate Many-Body Calculation of Electronic and Optical Band Gap of Bulk Hexagonal Boron Nitride
Original language description
Many-body perturbational GW approximation in conjunction with the Bethe-Salpeter equation (BSE) has been employed to calculate accurate electronic and optical band gaps of bulk hexagonal boron nitride (h-BN) in the two most important stacking configurations, AA and AB. The carefully converged results revealed h-BN as an indirect material (indirect gap approximate to 6.1 eV) with a huge excitonic effect (approximate to 0.8 eV) in perfect agreement with recent experiments [Nat. Photonics, 2016, 10, 262; Appl. Phys. Lett., 2016, 109, 122101]. The K-H region of the first Brillouin zone has been shown as the most important for lowest optical excitations in h-BN. Surprisingly, simple scissor corrected DFT has described h-BN band structure at the GW level and subsequent time-dependent DFT with a suitable exchange correlation kernel has provided absorption spectra similar to the full GW+BSE spectra.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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