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Design rules for improving dielectric constants of hafnium-based oxides
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Qi-Wen Hea, Jia-Le Jiana, Yongchang Lib, Dongdong Lib, Shanting Zhangb, Shuai Kongb, Ni Zhonga, e, Chun-Gang Duana, d, e, *, Wen-Yi Tonga, c, **
Journal of Materiomics | 2026, 12(2) : 101148
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Journal of Materiomics | 2026, 12(2): 101148
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Design rules for improving dielectric constants of hafnium-based oxides
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Qi-Wen Hea, Jia-Le Jiana, Yongchang Lib, Dongdong Lib, Shanting Zhangb, Shuai Kongb, Ni Zhonga, e, Chun-Gang Duana, d, e, *, Wen-Yi Tonga, c, **
Affiliations
  • aKey Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai, 200241, China
  • bZhangjiang Laboratory, Shanghai, 200241, China
  • cSuzhou Laboratory, 388 Ruoshui Road, Suzhou, 215123, China
  • dCollaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, 030006, China
  • eShanghai Center of Brain-inspired Intelligent Materials and Devices, East China Normal University, Shanghai, 200241, China
Published: 2026-03-20 doi: 10.1016/j.jmat.2025.101148
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As promising dielectric alternatives to SiO2, hafnium-based oxides show broad application prospects in integrated circuits, dielectric sensors, and optoelectronics. Nevertheless, stabilizing the T-phase with a high dielectric constant (high-κ) and further improving its κ value remain key challenges for practical applications. Using first-principles calculations, we reveal the dielectric enhancement mechanism in the T-phase HfO2 by demonstrating that the high-κ primarily originates from the softening of phonon vibration frequencies, which can be effectively tuned by bond length and atomic mass. Furthermore, we find that doping atoms with lower electronegativity form stronger ionic interactions with O atoms, favoring the stabilization of the high-coordination T-phase. Based on these analyses, we propose a general design rule: doping atoms with remarkable size, heavy mass, and small electronegativity could effectively improve high-κ and stabilize the T-phase simultaneously. Guided by this rule, a more promising Ce-doping strategy in HfO2 than Zr-doping is proposed, which is also supported by some experimental results. This work not only delves into the physical mechanism of the high-κ in hafnium-based oxides, but also provides practical methods to enhance their dielectric constants.

Dielectric property  /  HfO2  /  First-principles calculations
Qi-Wen He, Jia-Le Jian, Yongchang Li, Dongdong Li, Shanting Zhang, Shuai Kong, Ni Zhong, Chun-Gang Duan, Wen-Yi Tong. Design rules for improving dielectric constants of hafnium-based oxides[J]. Journal of Materiomics, 2026 , 12 (2) : 101148 - . DOI: 10.1016/j.jmat.2025.101148
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  • National Key Research and Development Program of China(2022YFA1402902; 2021YFA1200700)
  • National Natural Science Foundation of China(12134003; 12304218)
  • Shanghai Science and Technology Innovation Action Plan(21JC1402000)
  • Shanghai Pujiang Program(23PJ1402200)
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Year 2026 volume 12 Issue 2
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Article Info
doi: 10.1016/j.jmat.2025.101148
  • Receive Date：2025-05-04
  • Online Date：2026-08-13
  • Published：2026-03-20
Article Data
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History
  • Received：2025-05-04
  • Revised：2025-08-09
  • Accepted：2025-09-12
Funding
National Key Research and Development Program of China(2022YFA1402902; 2021YFA1200700)
National Natural Science Foundation of China(12134003; 12304218)
Shanghai Science and Technology Innovation Action Plan(21JC1402000)
Shanghai Pujiang Program(23PJ1402200)
Affiliations
    aKey Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai, 200241, China
    bZhangjiang Laboratory, Shanghai, 200241, China
    cSuzhou Laboratory, 388 Ruoshui Road, Suzhou, 215123, China
    dCollaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, 030006, China
    eShanghai Center of Brain-inspired Intelligent Materials and Devices, East China Normal University, Shanghai, 200241, China

Corresponding:

* Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai, 200241, China. E-mail addresses: (C.-G. Duan)
** Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai, 200241, China. (W.-Y. Tong).
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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
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Genus		 种数
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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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