Odd-Even Layer Effect of Bismuth Oxychalcogenide Nanosurfaces: A First-Principles Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F19%3A10242875" target="_blank" >RIV/61989100:27740/19:10242875 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05790" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05790</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.9b05790" target="_blank" >10.1021/acs.jpcc.9b05790</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Odd-Even Layer Effect of Bismuth Oxychalcogenide Nanosurfaces: A First-Principles Study

Popis výsledku v původním jazyce

Recently, a second-type two-dimensional (2D) semiconductor Bi2O2Se with high carrier mobility was successfully fabricated by using the chemical vapor deposition (CVD) method. So far the surface-related property of Bi2O2Se remains a mystery to us. To theoretically explore such surface properties, we investigated the stability and electronic structure of the Bi2O2Se (100) and (110) surfaces by first-principles computations. It is found that (100) surfaces possess both the semiconducting nature and comparable stability as traditional adopted (001) surfaces. Thickness-dependent oscillation behavior is observed in the surface energy and band gap values of (100) surfaces, which can be attributed to the odd-even layer effect. Further studies indicate that odd layers will achieve reduced band gaps compared to the bulk phase while the ones with even layers exhibit larger values, and a similar effect in Bi2O2Te and Bi2O2S is also verified due to the same crystalline structure. To understand such an odd-even layer effect, electronic structure is elaborated and reveals that the local atomic mismatch will result in a different spatial distribution of p orbitals in Bi atoms, thus inducing distinct electronic properties. These new findings demonstrate the potential usage in nanoelectronics and optoelectronics based on the nanoslab of bismuth oxychalcogenides, which opens up a promising way for realizing the manipulation on the band gap in semiconductor.

Název v anglickém jazyce

Odd-Even Layer Effect of Bismuth Oxychalcogenide Nanosurfaces: A First-Principles Study

Popis výsledku anglicky

Recently, a second-type two-dimensional (2D) semiconductor Bi2O2Se with high carrier mobility was successfully fabricated by using the chemical vapor deposition (CVD) method. So far the surface-related property of Bi2O2Se remains a mystery to us. To theoretically explore such surface properties, we investigated the stability and electronic structure of the Bi2O2Se (100) and (110) surfaces by first-principles computations. It is found that (100) surfaces possess both the semiconducting nature and comparable stability as traditional adopted (001) surfaces. Thickness-dependent oscillation behavior is observed in the surface energy and band gap values of (100) surfaces, which can be attributed to the odd-even layer effect. Further studies indicate that odd layers will achieve reduced band gaps compared to the bulk phase while the ones with even layers exhibit larger values, and a similar effect in Bi2O2Te and Bi2O2S is also verified due to the same crystalline structure. To understand such an odd-even layer effect, electronic structure is elaborated and reveals that the local atomic mismatch will result in a different spatial distribution of p orbitals in Bi atoms, thus inducing distinct electronic properties. These new findings demonstrate the potential usage in nanoelectronics and optoelectronics based on the nanoslab of bismuth oxychalcogenides, which opens up a promising way for realizing the manipulation on the band gap in semiconductor.

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)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

123

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

24024-24030

Kód UT WoS článku

000489086300030

EID výsledku v databázi Scopus

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