Odd-Even Layer Effect of Bismuth Oxychalcogenide Nanosurfaces: A First-Principles Study
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Odd-Even Layer Effect of Bismuth Oxychalcogenide Nanosurfaces: A First-Principles Study
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
123
Issue of the periodical within the volume
39
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
24024-24030
UT code for WoS article
000489086300030
EID of the result in the Scopus database
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