Excitons, Optical Spectra, and Electronic Properties of Semiconducting Hf-based MXenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA2502N5S" target="_blank" >RIV/61988987:17310/24:A2502N5S - isvavai.cz</a>
Result on the web
<a href="https://pubs.aip.org/aip/jcp/article-abstract/160/12/124707/3279490/Excitons-optical-spectra-and-electronic-properties?redirectedFrom=fulltext" target="_blank" >https://pubs.aip.org/aip/jcp/article-abstract/160/12/124707/3279490/Excitons-optical-spectra-and-electronic-properties?redirectedFrom=fulltext</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0197238" target="_blank" >10.1063/5.0197238</a>
Alternative languages
Result language
angličtina
Original language name
Excitons, Optical Spectra, and Electronic Properties of Semiconducting Hf-based MXenes
Original language description
Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely, Hf3C2O2 and Hf2CO2. Using the first-principles calculation and excited state corrections, we proved their dynamical stability, reconciled their semiconducting behavior, and obtained fundamental gaps by using the many-body GW method (indirect 1.1 and 2.2 eV; direct 1.4 and 3.5 eV). Using the Bethe–Salpeter equation, we subsequently provided optical gaps (0.9 and 2.7 eV, respectively), exciton binding energies, absorption spectra, and other properties of excitons in both Hf-based MXenes. The indirect character of both 2D materials further allowed for a significant decrease of excitation energies by considering indirect excitons with exciton momentum along the Γ-M path in the Brillouin zone. The first bright excitons are strongly delocalized in real space while contributed by only a limited number of electron–hole pairs around the M point in the k-space from the valence and conduction band. A diverse range of excitonic states in Hf3C2O2 MXene lead to a 4% and 13% absorptance for the first and second peaks in the infrared region of absorption spectra, respectively. In contrast, a prominent 28% absorptance peak in the visible region appears in Hf2CO2 MXene. Results from radiative lifetime calculations indicate the promising potential of these materials in optoelectric devices requiring sustained and efficient exciton behavior.
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
<a href="/en/project/GA21-28709S" target="_blank" >GA21-28709S: MXenes – Materials for Future-Generation Technology Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J CHEM PHYS
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
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Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
124707-1-124707-10
UT code for WoS article
001191909800002
EID of the result in the Scopus database
2-s2.0-85189097344