Revisiting the electronic nature of nanodiamonds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F21%3A00352128" target="_blank" >RIV/68407700:21230/21:00352128 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.diamond.2021.108627" target="_blank" >https://doi.org/10.1016/j.diamond.2021.108627</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.diamond.2021.108627" target="_blank" >10.1016/j.diamond.2021.108627</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Revisiting the electronic nature of nanodiamonds

Popis výsledku v původním jazyce

Nanodiamonds, commonly described as fragments of diamond, have been theoretically found to have lower HOMO-LUMO energy splitting compared to the bandgap of bulk diamond. This apparent lack of correlation between theory and experiment is caused by the position of the LUMO, which is placed in the surface of the ND. An eventual enlargement of the ND towards a macroscopic size will turn the LUMO into the unoccupied surface states, which are not accounted if the bandgap of a bulk material is measured. Here, the electron structure of the nanodiamonds is evaluated, demonstrating that due their nature they should be described as discrete systems instead of bulk materials. Hence, the word bandgap should be avoided in the case of the nanodiamonds, using HOMO-LUMO gap instead. Additionally, our obtained ionization potentials show a satisfactory degree of correlation with the experiment, while the electron affinities are found to be positive. Although this feature fits the estimation performed from experimental data, it opposes the generally accepted idea of a negative electron affinity for hydrogenated nanodiamonds. The present article clarifies common misunderstandings regarding the electronic nature of the NDs, and provides some guidelines for the correct computation of this systems. Finally, as a helpful tool, an estimation of the content of carbon atoms and its surface to volume ratio is provided starting from the diamond unit cell.

Název v anglickém jazyce

Revisiting the electronic nature of nanodiamonds

Popis výsledku anglicky

Nanodiamonds, commonly described as fragments of diamond, have been theoretically found to have lower HOMO-LUMO energy splitting compared to the bandgap of bulk diamond. This apparent lack of correlation between theory and experiment is caused by the position of the LUMO, which is placed in the surface of the ND. An eventual enlargement of the ND towards a macroscopic size will turn the LUMO into the unoccupied surface states, which are not accounted if the bandgap of a bulk material is measured. Here, the electron structure of the nanodiamonds is evaluated, demonstrating that due their nature they should be described as discrete systems instead of bulk materials. Hence, the word bandgap should be avoided in the case of the nanodiamonds, using HOMO-LUMO gap instead. Additionally, our obtained ionization potentials show a satisfactory degree of correlation with the experiment, while the electron affinities are found to be positive. Although this feature fits the estimation performed from experimental data, it opposes the generally accepted idea of a negative electron affinity for hydrogenated nanodiamonds. The present article clarifies common misunderstandings regarding the electronic nature of the NDs, and provides some guidelines for the correct computation of this systems. Finally, as a helpful tool, an estimation of the content of carbon atoms and its surface to volume ratio is provided starting from the diamond unit cell.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

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)

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Diamond and Related Materials

ISSN

0925-9635

e-ISSN

1879-0062

Svazek periodika

120

Číslo periodika v rámci svazku

December

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

—

Kód UT WoS článku

000710197300009

EID výsledku v databázi Scopus

2-s2.0-85116362529