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References from Halogenated Ti2C MXene: A promising multifunctional 2D material for optoelectronic and thermoelectric applications — Predictions from DFT. Local targets link to admitted publications; unresolved targets remain external evidence.
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10.1146/annurev.matsci.28.1.271 · 1998 · External reference
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10.1002/adma.200901053 · 2009 · External reference
Recent trends and progress in molecular dynamics simulations of 2D materials for tribological applications: an extensive review
10.1007/s11831-025-10257-0 · 2025 · External reference
The rise of two-dimensional materials
10.1021/ar5004434 · 2015 · External reference
Computational methods for 2D materials modelling
10.1088/1361-6633/ac2356 · 2021 · External reference
Graphene-like two-dimensional materials
10.1021/cr300263a · 2013 · External reference
A review on silicene-new candidate for electronics
10.1016/j.surfrep.2011.10.001 · 2012 · External reference
CO2 activation on metal-and non-metal-doped goldene sheets: A DFT study
10.1016/j.apsusc.2025.164509 · 2025 · External reference
Unveiling the strain-modulated optoelectronic and thermoelectric properties of silverene: a comprehensive DFT insight
10.1002/adts.70483 · 2026 · External reference
Vacancy engineering and lithium functionalization of plumbene for CO2 sensing
10.1007/s43939-026-00705-4 · 2026 · External reference
Ten years of progress in the synthesis and development of MXenes
2021 · External reference
MBenes: Progress, challenges and future
10.1039/d2ta03482d · 2022 · External reference
Emerging 2D metal oxides and their applications
10.1016/j.mattod.2020.11.023 · 2021 · External reference
Defect-mediated CO2 activation at two-dimensional MgO monolayers: a DFT study
2025 · External reference
First-principles study of CO2 activation on pristine and defected XO2 (X= Pd, Pt) monolayers
2025 · External reference
2D transition metal dichalcogenides
10.1038/natrevmats.2017.33 · 2017 · External reference
Growth of two-dimensional materials on hexagonal boron nitride (h-BN)
2019 · External reference
Mechanistic insights into CO2 activation on pristine, vacancy-containing and doped goldene: a single-atom layer of gold
10.1039/d4cp03087g · 2024 · External reference
Selective NO gas sensing over TiVCO2 MXene: a realistic computational prediction
10.1088/2632-959x/adda69 · 2025 · External reference
Recent progress of two-dimensional thermoelectric materials
10.1007/s40820-020-0374-x · 2020 · External reference
Exploring the gas sensing performances of O-functionalized TiVC MXene: mechanistic insights from computations
10.1039/d5cp00296f · 2025 · External reference
Structural engineering of 2D nanomaterials for energy storage and catalysis
2018 · External reference
Surface chemistry-driven CO2 activation and conversion on V2C MXenes
10.1038/s41598-025-22339-x · 2025 · External reference
DFT study of CO2 activation on pristine and vacancy-containing 2D-GeC monolayers
10.1016/j.chphma.2025.06.002 · 2026 · External reference
Revealing novel SrO monolayer: a high-performance thermoelectric and optoelectronic material for sustainable energy conversion
2025 · External reference
Engineering optoelectronic and thermoelectric performance of V2X (X= C, N) MXenes via surface functionalization
10.1016/j.surfin.2026.109925 · 2026 · External reference
Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides
10.1088/2053-1583/ac52b3 · 2022 · External reference
Layered ternary Mn+1AXn phases and their 2D derivative MXene: an overview from a thin-film perspective
10.1088/1361-6463/aa57bc · 2017 · External reference
Electronic and optical properties of 2D transition metal carbides and nitrides (MXenes)
10.1201/9781003306511-10 · 2023 · External reference
MXenes for non-lithium-ion (Na, K, Ca, Mg, and Al) batteries and supercapacitors
10.1002/aenm.202000681 · 2021 · External reference
MXene: a promising transition metal carbide anode for lithium-ion batteries
10.1016/j.elecom.2012.01.002 · 2012 · External reference
Surface functionalization of MXenes
10.1039/d1ma00625h · 2021 · External reference
Optical properties of functionalized Ti3C2T2 (T = F, O, OH) MXene: First-principles calculations
10.1063/1.4948799 · 2016 · External reference
Thermoelectric performance of functionalized Sc2C MXenes
10.1103/physrevb.94.035405 · 2016 · External reference
Two-dimensional functionalized Y2CX2 (X= F, Cl, Br, I) MXene semiconductors for photovoltaic applications
2025 · External reference
Theoretical prediction of 2D Y2CTI (T= Br, Cl, F, H) Janus MXene monolayers for photovoltaic applications
10.1021/acsomega.5c05916 · 2025 · External reference
Gas-phase synthesis of Ti2CCl2 enables an efficient catalyst for lithium-sulfur batteries
2024 · External reference
Synthesis of Ti2AlC MAX phase and Ti2C MXene by activated combustion
10.1016/j.ceramint.2024.01.130 · 2024 · External reference
Facile synthesis of novel Ti2C nano bipyramids for photothermal and photodynamic therapy of breast cancer
10.1002/cplu.202300544 · 2024 · External reference
A novel silicon-doped 2D Ti2C MXene monolayer as high-capacity stable anode material for lithium-ion batteries: insight from density functional theory study
10.1016/j.apsusc.2022.154173 · 2022 · External reference
First-principle study of electronic properties and quantum capacitance of lithium adsorption on pristine and vacancy-defected O-functionalized Ti2C MXene
10.1016/j.apsusc.2021.150264 · 2021 · External reference
2D Ti2C (MXene) as a novel highly efficient and selective agent for photothermal therapy
10.1016/j.msec.2019.01.021 · 2019 · External reference
Flexible Ti2C MXene film: Synthesis, electrochemical performance and capacitance behaviour
10.1016/j.cej.2021.133582 · 2022 · External reference
Preparation of Ti3C2 and Ti2C MXenes by fluoride salts etching and methane adsorptive properties
10.1016/j.apsusc.2017.04.239 · 2017 · External reference
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
10.1088/0953-8984/21/39/395502 · 2009 · External reference
Density functional theory
10.1007/s11120-009-9404-8 · 2009 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
10.1063/1.478401 · 1999 · External reference
DFT-D3 study of some molecular crystals
10.1021/jp501237c · 2014 · External reference
A Broyden-Fletcher-Goldfarb-Shanno optimization procedure for molecular geometries
10.1016/0009-2614(85)80574-1 · 1985 · External reference
Semiclassical Boltzmann transport theory for multi-Weyl semimetals
10.1103/physrevb.95.161113 · 2017 · External reference
BoltzTraP: A code for calculating band-structure dependent quantities
10.1016/j.cpc.2006.03.007 · 2006 · External reference
Li and Na interaction with Ti2C-MXene: a first-principles calculation
10.2477/jccj.2018-0050 · 2019 · External reference
Halogenated and chalcogenated Ti2C MXenes: high-capacity electrode materials for lithium-ion batteries
10.1016/j.cplett.2023.140356 · 2023 · External reference
