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.
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28 March 2024
Research Article|
March 27 2024
Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes
Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
Nilesh Kumar
;
Nilesh Kumar
(Formal analysis, Investigation, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Physics, Faculty of Science, University of Ostrava
, 30. dubna 22, 701 03 Ostrava, Czech Republic
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Miroslav Kolos
;
Miroslav Kolos
(Formal analysis, Investigation, Resources, Validation, Writing – original draft, Writing – review & editing)
1
Department of Physics, Faculty of Science, University of Ostrava
, 30. dubna 22, 701 03 Ostrava, Czech Republic
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Sitangshu Bhattacharya
;
Sitangshu Bhattacharya
a)
(Formal analysis, Funding acquisition, Methodology, Project administration, Resources, Supervision, Visualization, Writing – review & editing)
2
Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad
, Allahabad, Uttar Pradesh 211015, India
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František Karlický
František Karlický
b)
(Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing)
1
Department of Physics, Faculty of Science, University of Ostrava
, 30. dubna 22, 701 03 Ostrava, Czech Republic
b)Author to whom correspondence should be addressed: frantisek.karlicky@osu.cz
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b)Author to whom correspondence should be addressed: frantisek.karlicky@osu.cz
a)
Electronic mail: sitangshu@iiita.ac.in
J. Chem. Phys. 160, 124707 (2024)
Article history
Received:
January 12 2024
Accepted:
March 08 2024
Citation
Nilesh Kumar, Miroslav Kolos, Sitangshu Bhattacharya, František Karlický; Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes. J. Chem. Phys. 28 March 2024; 160 (12): 124707. https://doi.org/10.1063/5.0197238
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