Abstract
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with surfaces terminated by O, F, H, and OH groups. We find that PBE and HSE06 give similar results. Without functional groups, MXenes have magnetically ordered ground states. All the studied materials are metallic except for \ce{Ti_{2}CO_{2}}, which we predict to be semiconducting. The calculated density of states at the Fermi level of the thicker MXenes ($n$ $\geqslant$ 5) is much higher than for thin MXenes, indicating that properties such as electronic conductivity and surface chemistry will be different. In general, the carbides and nitrides behave differently with the same functional groups.
Keywords
MXenesDensity functional theoryHybrid functionalMaterials scienceCarbideNitrideMetalElectronic structureFermi levelCrystallographyComputational chemistryNanotechnologyChemistryPhysicsLayer (electronics)Quantum mechanicsMetallurgy
Affiliated Institutions
Related Publications
Neutron diffraction measurements and first-principles study of thermal motion of atoms in select<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>M</mml:mi><mml:mrow><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:mi>A</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>and binary<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mi>X</mml:mi></mml:mrow></mml:math>transition-metal carbide phases
Herein, we compare the thermal vibrations of atoms in select ternary carbides\nwith the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N)\nas determined from ...
First-principles phonon calculations of thermal expansion in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>SiC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>AlC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>GeC</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
Thermal properties of ternary carbides with composition Ti3SiC2, Ti3AlC2, and Ti3GeC2 were studied using the first-principles phonon calculations. The thermal expansions, the he...
Compressed sensing
Suppose x is an unknown vector in Ropf <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">m</sup> (a digital image or signal); we pla...
Compressed sensing and best 𝑘-term approximation
Compressed sensing is a new concept in signal processing where one seeks to minimize the number of measurements to be taken from signals while still retaining the information ne...
Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchange-correlation potential ${v}_{\mathrm{xc}}$ and the energy density ${\ensure...
Publication Info
- Year
- 2013
- Type
- article
- Volume
- 87
- Issue
- 23
- Citations
- 582
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
582
OpenAlex
5
Influential
570
CrossRef
Cite This
Yu Xie,
Paul R. C. Kent
(2013).
Hybrid density functional study of structural and electronic properties of functionalized Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>X</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">C</mml:mi></mml:mrow></mml:math>, N) monolayers.
Physical Review B
, 87
(23)
.
https://doi.org/10.1103/physrevb.87.235441
Identifiers
- DOI
- 10.1103/physrevb.87.235441
- arXiv
- 1306.6936