Carbon-based Band Gap Engineering in the h-BN Analytical Modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F46747885%3A24620%2F20%3A00007224" target="_blank" >RIV/46747885:24620/20:00007224 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/1996-1944/13/5/1026" target="_blank" >https://www.mdpi.com/1996-1944/13/5/1026</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma13051026" target="_blank" >10.3390/ma13051026</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Carbon-based Band Gap Engineering in the h-BN Analytical Modeling

Popis výsledku v původním jazyce

The absence of bandgap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atom with B and N atoms in graphene structure led to the formation of h-BN and caused the opening of its gap. Now, an exciting possibility is a partial substitution of the B and N atoms with C atoms in the graphene structure, which caused the formation of boron nitride composite with specified stoichiometry. On the other hand, BC2N nanotubes are more stable than other triple compounds due to the existence of maximum number of B-N and C-C bonds. This paper focused on the nearest neighbor’s tight-binding method to explore the dispersion relation of BC2N, which has no chemical bond from Carbon-Carbon atom. More specifically, the band dispersion of this specific structure and the effects of energy hoping in Boron-Carbon and Nitrogen-Carbon atoms on bandgap are studied. Besides, the band structure is achieved from DFT using GGA approximation method. This calculation shows that this specific structure is semi-metal, and bandgap energy is 0.167ev.

Název v anglickém jazyce

Carbon-based Band Gap Engineering in the h-BN Analytical Modeling

Popis výsledku anglicky

The absence of bandgap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atom with B and N atoms in graphene structure led to the formation of h-BN and caused the opening of its gap. Now, an exciting possibility is a partial substitution of the B and N atoms with C atoms in the graphene structure, which caused the formation of boron nitride composite with specified stoichiometry. On the other hand, BC2N nanotubes are more stable than other triple compounds due to the existence of maximum number of B-N and C-C bonds. This paper focused on the nearest neighbor’s tight-binding method to explore the dispersion relation of BC2N, which has no chemical bond from Carbon-Carbon atom. More specifically, the band dispersion of this specific structure and the effects of energy hoping in Boron-Carbon and Nitrogen-Carbon atoms on bandgap are studied. Besides, the band structure is achieved from DFT using GGA approximation method. This calculation shows that this specific structure is semi-metal, and bandgap energy is 0.167ev.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20500 - Materials engineering

Projekt

<a href="/cs/project/EF16_025%2F0007293" target="_blank" >EF16_025/0007293: Modulární platforma pro autonomní podvozky specializovaných elektrovozidel pro dopravu nákladu a zařízení</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Materials

ISSN

1996-1944

e-ISSN

—

Svazek periodika

13

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000524060200004

EID výsledku v databázi Scopus

2-s2.0-85080863619