Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F20%3AA21025VZ" target="_blank" >RIV/61988987:17310/20:A21025VZ - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jctc.0c00387" target="_blank" >https://doi.org/10.1021/acs.jctc.0c00387</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.0c00387" target="_blank" >10.1021/acs.jctc.0c00387</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures

Popis výsledku v původním jazyce

The optical properties of two-dimensional (2D) materials are accurately described by many-body methods including specifically pronounced electron-electron and electron-hole effects. Such methods are, however, computationally demanding and applicable on small computational cells only. We provide approximate optical gaps for 2D materials from time dependent density functional theory (TD-DFT) based on a set of specific screened hybrid functionals and show that this approach effectively accounts for all important physical effects including excitons. Optical gap values obtained from the TD-HSE06 approach for a broad gap range 1 - 6 eV of eight 2D materials are in agreement with both experimental optical gaps and accurate GW+BSE calculations. Further, we show that such an approach is eligible and practicable for van der Waals heterostructures containing incommensurate cells of different monolayers and enables detailed analysis of intra- and inter-layer excitonic wave functions. TD-HSE06 is therefore a suitable method for a reliable description of the optical properties of extended periodic 2D systems.

Název v anglickém jazyce

Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures

Popis výsledku anglicky

The optical properties of two-dimensional (2D) materials are accurately described by many-body methods including specifically pronounced electron-electron and electron-hole effects. Such methods are, however, computationally demanding and applicable on small computational cells only. We provide approximate optical gaps for 2D materials from time dependent density functional theory (TD-DFT) based on a set of specific screened hybrid functionals and show that this approach effectively accounts for all important physical effects including excitons. Optical gap values obtained from the TD-HSE06 approach for a broad gap range 1 - 6 eV of eight 2D materials are in agreement with both experimental optical gaps and accurate GW+BSE calculations. Further, we show that such an approach is eligible and practicable for van der Waals heterostructures containing incommensurate cells of different monolayers and enables detailed analysis of intra- and inter-layer excitonic wave functions. TD-HSE06 is therefore a suitable method for a reliable description of the optical properties of extended periodic 2D systems.

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

<a href="/cs/project/GA18-25128S" target="_blank" >GA18-25128S: Výpočetní materiálové inženýrství dvojdimenzionálních krystalů a van der Waalsových heterostruktur</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

1549-9626

Svazek periodika

16

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

5876-5883

Kód UT WoS článku

000570012000036

EID výsledku v databázi Scopus

2-s2.0-85090505363