journal article·2024-04

The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials

R.M. Arif Khalil, Muhammad Iqbal Hussain, Mushahid Hussain Shah, Tahani I. Al-Muhimeed, Ghazanfar Nazir, Fayyaz Hussain, Umair Mumtaz

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: MXene and MAX Phase Materials · 2D Materials and Applications · Energy Harvesting in Wireless Networks

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (82)

Show source-provided references
1. Giant photoeffect in proton transport through graphene membranes10.1038/s41565-017-0051-5 ↗
2. A review of etching methods of MXene and applications of MXene conductive hydrogels10.1016/j.eurpolymj.2022.111063 ↗
3. Two-dimensional nanocrystals produced by exfoliation of Ti3AlC210.1002/adma.201102306 ↗
4. Rational design of flexible two-dimensional MXenes with multiple functionalities10.1021/acs.chemrev.9b00348 ↗
5. Recent advances in structural engineering of MXene electrocatalysts10.1039/D0TA03271A ↗
6. Recent advances in functional 2D MXene-based nanostructures for next-generation devices10.1002/adfm.202005223 ↗
7. The structural, elastic, electronic, and optical properties of Janus Zr2COT (T= S, Se, and Te) MXenes10.1016/j.ssc.2022.114893 ↗
8. Thermoelectric properties of two-dimensional double transition metal MXenes: ScYCT2 (T= F, OH)10.1016/j.jpcs.2022.111210 ↗
9. MXenes for optoelectronic devices10.1002/aelm.202100295 ↗
10. Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides10.1002/adfm.201202502 ↗
11. Monolayer MXenes: promising half-metals and spin gapless semiconductors10.1039/C6NR01333C ↗
12. Computational studies on the structural, electronic and optical properties of graphene-like MXenes (M2CT2, M= Ti, Zr, Hf; T= O, F, OH) and their potential applications as visible-light driven photocatalysts10.1039/C6TA04628B ↗
13. Excellent catalytic activity of two-dimensional Ti2C and Ti2CT2 (T= O, F, OH) monolayers on hydrogen storage of MgH2: first-principles calculations10.1016/j.ijhydene.2021.07.168 ↗
14. Rational design of two-dimensional transition metal carbide/nitride (MXene) hybrids and nanocomposites for catalytic energy storage and conversion10.1021/acsnano.0c05482 ↗
15. Recent advances in layered Ti3C2Tx MXene for electrochemical energy storage10.1002/smll.201703419 ↗
16. Computational insights into modulating the performance of MXene based electrode materials for rechargeable batteries
17. MXenes in lithium–sulfur batteries: scratching the surface of a complex 2D material–a mini review
18. Prospects in anode materials for sodium ion batteries-a review10.1016/j.rser.2019.109549 ↗
19. MXene-based anodes for metal-ion batteries10.1002/batt.201900165 ↗
20. Metallic Ti3C2Tx MXene gas sensors with ultrahigh signal-to-noise ratio10.1021/acsnano.7b07460 ↗
21. MXenes-A new class of 2D layered materials: aynthesis, properties, applications as supercapacitor electrode and beyond
22. Ti3C2Tx MXene for wearable energy devices: supercapacitors and triboelectric nanogenerators10.1063/5.0028628 ↗
23. MXenes for non-lithium-ion (Na, K, Ca, Mg, and Al) batteries and supercapacitors10.1002/aenm.202000681 ↗
24. Theory-guided materials design: two-dimensional MXenes in electro-and photocatalysis10.1039/C9NH00100J ↗
25. Engineering the Cu/Mo2CTx (MXene) interface to drive CO2 hydrogenation to methanol10.1038/s41929-021-00684-0 ↗
26. 2D MXenes and their heterostructures for HER, OER and overall water splitting: a review10.1016/j.ijhydene.2021.10.248 ↗
27. MXetronics: electronic and photonic applications of MXenes10.1016/j.nanoen.2019.03.020 ↗
28. Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: for optoelectronic devices10.1016/j.jmgm.2020.107621 ↗
29. Multifunctional magnetic Ti3C2Tx MXene/graphene aerogel with superior electromagnetic wave absorption performance10.1021/acsnano.0c09982 ↗
30. Double transition metal MXenes with wide band gaps and novel magnetic properties10.1039/C8NR00513C ↗
31. Recent development and prospects of surface modification and biomedical applications of MXenes10.1039/C9NR07616F ↗
32. Two-dimensional transition metal carbides and nitrides (MXenes) for biomedical applications10.1039/C7CS00838D ↗
33. All-MXene thermoelectric nanogenerator
34. Application of MXenes for water treatment and energy-efficient desalination: a review10.1016/j.jhazmat.2021.127050 ↗
35. Two dimensional MXenes as emerging paradigm for adsorptive removal of toxic metallic pollutants from wastewater10.1016/j.chemosphere.2021.132319 ↗
36. 2D titanium carbide (MXene) for wireless communication10.1126/sciadv.aau0920 ↗
37. Electrocatalytic and optoelectronic characteristics of the two-dimensional titanium nitride Ti4N3Tx MXene10.1021/acsami.9b01150 ↗
38. Theoretical investigation of the optical and electronic properties of surface engineered V2N MXene10.1088/1402-4896/aceebb ↗
39. Strain effects on the two-dimensional Cr2N MXene: an ab initio study10.1021/acsomega.2c02751 ↗
40. Surface functionalization of 2D MXenes: trends in distribution, composition, and electronic properties10.1021/acs.jpclett.0c03710 ↗
41. Investigating structural, electronic and optical properties of Sc2CF2@Fe MXene: a first principle study10.1016/j.physb.2023.415124 ↗
42. Computational studies on the structural, electronic and optical properties of M2CT2 (M= Y, Sc and T= F, Cl) MXene monolayer10.1016/j.jallcom.2020.157982 ↗
43. Exploring the photovoltaic capabilities of Sc4C3 MXene using density functional theory
44. Two-dimensional scandium-based carbides (MXene): band gap modulation and optical properties10.1016/j.jallcom.2017.04.149 ↗
45. Y2CF2 and Lu2CF2 MXenes under applied strain: electronic, optical, and photocatalytic properties
46. Revealing structural, mechanical, and electronic properties of M4C3 (M= Sc, Ti, Zr, Mo, Hf, and W) MXene monolayers based on first-principle calculations10.1016/j.cocom.2022.e00713 ↗
47. Computational study of novel semiconducting Sc2CT2 (T= F, Cl, Br) MXenes for visible-light photocatalytic water splitting10.3390/ma14164739 ↗
48. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
49. First principles methods using CASTEP10.1524/zkri.220.5.567.65075 ↗
50. Norm-conserving pseudopotentials10.1103/PhysRevLett.43.1494 ↗
51. Special points for brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
52. General methods for geometry and wave function optimization10.1021/j100203a036 ↗
53. Forces in molecules10.1103/PhysRev.56.340 ↗
54. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
55. Spin-state crossover and hyperfine interactions of ferric iron in MgSiO3 perovskite10.1103/PhysRevLett.106.118501 ↗
56. On the theory of dispersion of x-rays10.1364/JOSA.12.000547 ↗
57. Defect states in the high-dielectric-constant gate oxide LaAlO310.1063/1.2221521 ↗
58. Methods of calculating petrophysical properties from lattice preferred orientation data10.1007/BF00690175 ↗
59. Elastic and thermodynamic properties of new (Zr3−xTix)AlC2 MAX-phase solid solutions10.1016/j.commatsci.2017.06.007 ↗
60. Computational study of the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X= Li, Rb) for applications in photovoltaic cell
61. Elastic moduli of advanced orthorhombic binary and ternary metal (V, Ta, Nb) nitrides with the U2S3 structure10.1002/pssb.201147333 ↗
62. Prediction and classification of formation energies of binary compounds by machine learning: an approach without crystal structure information10.1021/acsomega.1c01517 ↗
63. First-principles study on the structural stability, electronic and magnetic properties of Fe2C10.1016/j.commatsci.2007.10.007 ↗
64. Structural, optical, electronic, elastic properties and population inversion of novel 2D carbides and nitrides MXene: a DFT study10.1016/j.mseb.2022.116230 ↗
65. Photonic crystal fibers
66. An ab-initio study to investigate the structural, mechanical, electrical, optical and thermal properties of the AZrO3 (A= Mg, Ca, Sr, Ba, Sn, Cu) compounds
67. Ab initio investigation of the structural, electronic, magnetic and optical properties of the perovskite TlMnX3 (X= F, Cl) compounds10.1142/S0217979216500314 ↗
68. Investigation of the structural, mechanical, optoelectronic and thermoelectric characteristics of cubic GeTiO3: an ab initio study
69. First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M= Cl, Br, I)10.1016/j.physb.2011.05.028 ↗
70. Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: an ab initio study10.1016/j.commatsci.2015.11.039 ↗
71. The investigation of optoelectronic, magnetic and dynamical properties of Ce and Ti doped 2D blue phosphorene: a dispersion corrected DFT study10.1016/j.jallcom.2020.154255 ↗
72. Elastic and mechanical properties of cubic diamond under pressure
73. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
74. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
75. Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe Co, & Zn) for Hydrogen storage applications10.1007/s10825-021-01807-3 ↗
76. DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti3AC2 (A= P, As, Cd) for coating applications10.1039/D1RA07856A ↗
77. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles
78. Negative compressibility, negative poisson’s ratio, and stability10.1002/pssb.200777708 ↗
79. Elastic and mechanical properties of hexagonal diamond under pressure10.1007/s00339-015-9020-8 ↗
80. Theoretical limits for negative elastic moduli in subacoustic lattice materials10.1103/PhysRevB.99.094108 ↗
81. First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theory10.1016/j.actamat.2005.12.003 ↗
82. Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A= Si, Ge and Sn)10.1016/j.jallcom.2018.08.286 ↗