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Enhanced photocatalytic and spintronic properties in proposed α-MXene family via ferroelectric effect
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Yinggan Zhanga, b, Zhou Cuic, Baisheng Sac, Jian Zhoua, Zhimei Suna, *
Transactions of Materials Research | 2025, 1(1) : 100004
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Transactions of Materials Research | 2025, 1(1): 100004
• MATERIALS FRONTIER •
Enhanced photocatalytic and spintronic properties in proposed α-MXene family via ferroelectric effect
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Yinggan Zhanga, b, Zhou Cuic, Baisheng Sac, Jian Zhoua, Zhimei Suna, *
Affiliations
  • aSchool of Materials Science and Engineering, Beihang University, Beijing, 100191, China
  • bCollege of Materials, Xiamen Key Laboratory of Electronic Ceramic Materials and Devices, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, China
  • cMultiscale Computational Materials Facility & Materials Genome Institute, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
Published: 2025-04-02 doi: 10.1016/j.tramat.2025.100004
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Two-dimensional transition metal carbides (MXenes) have garnered significant attention due to their distinctive physical and chemical properties. In this study, utilizing density functional theory calculations, we introduce a novel phase of transition metal carbide with the space group of R3m, designated as α-MXene with the chemical formula M2CX2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn; X = O, F). Notably, α-MXene possesses an ABBCA atomic layer configuration closely resembles the two-dimensional ferroelectric material α-In2Se3, distinct from the close packing ABCAB atomic stacking observed in typical MXenes. It is highlighted that α-MXene exhibits adjustable ferroelectric properties with moderate polarization reversal energy barriers, including five rare ferroelectric metals and one Dirac-semimetal. Moreover, α-MXenes not only enable photocatalytic reactions by utilizing infrared light to overcome the band gap restriction of 1.23 eV, but also generate hydrogen and oxygen gases on separate surfaces due to electric field induced by ferroelectric effect. Additionally, ferroelectric tunnel junctions (FTJs) based on α-MXene show exceptionally high tunneling electroresistance ratios (TERs), indicating their suitability for advanced ferroelectric memory device applications. Our research provides a viable strategy for exploring ferroelectric materials within the expansive MXene family and exemplifies the applications of α-MXenes in photocatalysis and spintronics.

First-principles calculation  /  Ferroelectric photocatalysis  /  Spintronics
Yinggan Zhang, Zhou Cui, Baisheng Sa, Jian Zhou, Zhimei Sun. Enhanced photocatalytic and spintronic properties in proposed α-MXene family via ferroelectric effect[J]. Transactions of Materials Research, 2025 , 1 (1) : 100004 - . DOI: 10.1016/j.tramat.2025.100004
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Funding
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  • National Key Research and Development Program of China(2022YFB3807200)
  • National Natural Science Foundation of China(52201022)
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Year 2025 volume 1 Issue 1
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Article Info
doi: 10.1016/j.tramat.2025.100004
  • Receive Date：2025-03-21
  • Online Date：2026-06-10
  • Published：2025-04-02
Article Data
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History
  • Received：2025-03-21
  • Revised：2025-03-31
  • Accepted：2025-03-31
Funding
National Key Research and Development Program of China(2022YFB3807200)
National Natural Science Foundation of China(52201022)
Affiliations
    aSchool of Materials Science and Engineering, Beihang University, Beijing, 100191, China
    bCollege of Materials, Xiamen Key Laboratory of Electronic Ceramic Materials and Devices, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, China
    cMultiscale Computational Materials Facility & Materials Genome Institute, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China

Corresponding:

* E-mail address: (Z. Sun).
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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