Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU150356" target="_blank" >RIV/00216305:26620/23:PU150356 - isvavai.cz</a>

Výsledek na webu

<a href="https://link.springer.com/article/10.1007/s00339-023-07036-8" target="_blank" >https://link.springer.com/article/10.1007/s00339-023-07036-8</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00339-023-07036-8" target="_blank" >10.1007/s00339-023-07036-8</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study

Popis výsledku v původním jazyce

Recently, rediscovered allotropes of phosphorous have gained considerable research interest due to unique electro-optical properties and great application promises in optical and electronic devices. We have employed molecular dynamics simulations to study the favorable growth conditions for blue and black phosphorene on the metal substrate. The different faces of copper surface, i.e., (111), (100), and (110) have been considered as potential substrates. The binding energy of phosphorous atoms with each substrate surface is negative (energetically favorable) for both blue and black phosphorene. The simulations suggest that the formation of monolayer blue phosphorene proceeds through a combined deposition mechanism on a copper substrate rather than by surface segregation. The copper (111) surface has been found to be the most suitable substrate for the growth of monolayer blue phosphorene. In addition, copper (111) surface exhibits Moire pattern for blue phosphorene at an orientation angle of 4.5 degrees between phosphorous atoms and the copper atoms. Apart from it, the peeling mechanism of grown blue phosphorene layer from copper (111) surface has also been studied which suggests that the efficient peeling requires a wide peel-off angle with minimal force. The theoretical observations presented here will be beneficial for realization of large-scale defect-free growth of phosphorene.

Název v anglickém jazyce

Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study

Popis výsledku anglicky

Recently, rediscovered allotropes of phosphorous have gained considerable research interest due to unique electro-optical properties and great application promises in optical and electronic devices. We have employed molecular dynamics simulations to study the favorable growth conditions for blue and black phosphorene on the metal substrate. The different faces of copper surface, i.e., (111), (100), and (110) have been considered as potential substrates. The binding energy of phosphorous atoms with each substrate surface is negative (energetically favorable) for both blue and black phosphorene. The simulations suggest that the formation of monolayer blue phosphorene proceeds through a combined deposition mechanism on a copper substrate rather than by surface segregation. The copper (111) surface has been found to be the most suitable substrate for the growth of monolayer blue phosphorene. In addition, copper (111) surface exhibits Moire pattern for blue phosphorene at an orientation angle of 4.5 degrees between phosphorous atoms and the copper atoms. Apart from it, the peeling mechanism of grown blue phosphorene layer from copper (111) surface has also been studied which suggests that the efficient peeling requires a wide peel-off angle with minimal force. The theoretical observations presented here will be beneficial for realization of large-scale defect-free growth of phosphorene.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20500 - 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

2023

Kód důvěrnosti údajů

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

Název periodika

Applied Physics A: Materials Science and Processing

ISSN

0947-8396

e-ISSN

1432-0630

Svazek periodika

129

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

7

Strana od-do

„“-„“

Kód UT WoS článku

001084884300002

EID výsledku v databázi Scopus

2-s2.0-85173870301