Effect of vacancy defect and strain on the structural, electronic and magnetic properties of carbon nitride 2D monolayers by DFTB method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F23%3AA2402KUK" target="_blank" >RIV/61988987:17310/23:A2402KUK - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1088/1361-648X/acd293" target="_blank" >http://dx.doi.org/10.1088/1361-648X/acd293</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1361-648X/acd293" target="_blank" >10.1088/1361-648X/acd293</a>
Alternative languages
Result language
angličtina
Original language name
Effect of vacancy defect and strain on the structural, electronic and magnetic properties of carbon nitride 2D monolayers by DFTB method
Original language description
We investigate the electronic and magnetic properties of C$_{mathrm{n}}$N$_{mathrm{m}}$ (C6N6, C2N, C3N and C3N4) using density functional tight-binding (DFTB) method. We find that these compounds are dynamically stable and their electronic band gaps are in the range of 0.59–3.28 eV. We show that the electronic structure is modulated by strain and the semiconducting behavior is well preserved except for C3N at +5% biaxial strain, where a transition from semiconductor to metal was observed. Under +3% biaxial strain, C3N4 undergoes a transition from an indirect (K-Γ) to a direct (Γ-Γ) band gap. Moreover, band gap of C2N transforms from direct (Γ-Γ) to indirect (M-Γ) under +4% biaxial strain. However, no change in the nature of the band gap of C6N6. Further, when the studied materials under uniaxial tensile strain, their bandgaps reduce. Our theoretical study showed that an indirect-to-direct nature transition may occur for C6N6 and for C3N4, which broadens their applications. On the other hand, magnetism is observed in all N-vacancy defected C$_{mathrm{n}}$N$_{mathrm{m}}$, which encourages its application in spintronic. Moreover, calculations of formation energies indicate that N-vacancy is energetically more favorable than C-vacancy in both C2N and C3N4. Opposite behavior found for C6N6 and C3N.
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)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J PHYS-CONDENS MAT
ISSN
0953-8984
e-ISSN
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Volume of the periodical
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Issue of the periodical within the volume
32
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
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UT code for WoS article
000991624500001
EID of the result in the Scopus database
2-s2.0-85159221467