Sizeable bandgap modulation in Y2Hf2O7 pyrochlore oxide thin films through B-site substitution

被引：1
|
作者：
Zhu, M. [1 ,2 ]
Liang, X. [1 ,2 ]
Yang, B. B. [1 ]
Zhu, S. J. [1 ,2 ]
Xie, C. [3 ,4 ]
Hu, L. [1 ]
Wei, R. H. [1 ]
Lu, W. J. [1 ]
Zhu, X. B. [1 ]
Sun, Y. P. [1 ,5 ,6 ]
机构：
[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China
[2] Univ Sci & Technol China, Hefei 230026, Peoples R China
[3] Anhui Univ, Inst Phys Sci, Hefei 230601, Anhui, Peoples R China
[4] Anhui Univ, Inst Informat Technol, Hefei 230601, Anhui, Peoples R China
[5] Chinese Acad Sci, High Field Magnet Lab, HFIPS, Hefei 230031, Peoples R China
[6] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China
来源：
APPLIED PHYSICS LETTERS | 2021年 / 118卷 / 14期
基金：
中国国家自然科学基金; 国家重点研发计划;
关键词：
TRANSPORT-PROPERTIES; GAP; SPECTRA;
D O I：
10.1063/5.0047701
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The high-quality (111)-oriented pyrochlore oxide thin films Y-2(Hf1-xIrx)(2)O-7 (YHIO) were prepared by pulsed laser deposition. The bandgap values of Ir-substituted YHIO thin films for x=0-0.5 range from 4.6 to 1.9eV. Taking account of spin orbital coupling and correlation effect (U), the first-principles calculations based on density functional theory were used to intercept this variation. The theoretical results illustrate that the variation is attributed to the lower Ir 5d orbital in energy and stronger orbital hybridization between the oxygen 2p orbital and the Ir 5d orbital near the Fermi surface. These results suggest that we can widely modulate the bandgap through B-site chemical substitution based on the Y2Hf2O7 thin film.
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页数：5
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