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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

21

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

3999-4005

Kód UT WoS článku

000459585900058

EID výsledku v databázi Scopus

2-s2.0-85061497065