Design rules for improving dielectric constants of hafnium-based oxidesOA
As promising dielectric alternatives to SiO_(2),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 itsκvalue remain key challenges for practical applications.Using first-principles calculations,we reveal the dielectric enhancement mechanism in the T-phase HfO_(2)by demonstrating that the high-κprimarily originates from the softening of phonon vi-bration 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-κand stabilize the T-phase simultaneously.Guided by this rule,a more promising Ce-doping strategy in HfO_(2)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-κin hafnium-based oxides,but also provides practical methods to enhance their dielectric constants.
Qi-Wen He;Jia-Le Jian;Yongchang Li;Dongdong Li;Shanting Zhang;Shuai Kong;Ni Zhong;Chun-Gang Duan;Wen-Yi Tong
Key Laboratory of Polar Materials and Devices,Ministry of Education,East China Normal University,Shanghai,200241,ChinaKey Laboratory of Polar Materials and Devices,Ministry of Education,East China Normal University,Shanghai,200241,ChinaZhangjiang Laboratory,Shanghai,200241,ChinaZhangjiang Laboratory,Shanghai,200241,ChinaZhangjiang Laboratory,Shanghai,200241,ChinaZhangjiang Laboratory,Shanghai,200241,ChinaKey Laboratory of Polar Materials and Devices,Ministry of Education,East China Normal University,Shanghai,200241,China Shanghai Center of Brain-inspired Intelligent Materials and Devices,East China Normal University,Shanghai,200241,ChinaKey Laboratory of Polar Materials and Devices,Ministry of Education,East China Normal University,Shanghai,200241,China Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan,030006,China Shanghai Center of Brain-inspired Intelligent Materials and Devices,East China Normal University,Shanghai,200241,ChinaKey Laboratory of Polar Materials and Devices,Ministry of Education,East China Normal University,Shanghai,200241,China Suzhou Laboratory,388 Ruoshui Road,Suzhou,215123,China
数理科学
Dielectric propertyHfO_(2)First-principles calculations
《Journal of Materiomics》 2026 (2)
P.150-158,9
supported by the National Key Research and Development Program of China(Grants No.2022YFA1402902 and No.2021YFA1200700)the National Natural Science Foundation of China(Grants No.12134003 and No.12304218)Shanghai Science and Technology Innovation Action Plan(Grant No.21JC1402000)Shanghai Pujiang Program(Grant No.23PJ1402200)Zhangjiang LaboratoryEast China Normal University Multifunctional Platform for Innovation.
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