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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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High pressure synthesis, crystal structure and electronic properties of Ba3Hf(Se1-xTex)5 (x = 0-1) |
| Zelong Wang(王泽龙)1,†, Guodong Wang(王国东)2,†, Wenmin Li(李文敏)3,†, Runteng Chen(陈润滕)2, Lei Duan(段磊)2, Jianfa Zhao(赵建发)2,4, Zheng Deng(邓正)2,4, Jianfeng Zhang(张建丰)2,4,§, Tingjiang Yan(颜廷江)1,¶, Jun Zhang(张俊)2,4,‡, Xiancheng Wang(望贤成)2,4, and Changqing Jin(靳常青)2,4,# |
1 Key Laboratory of Catalytic Conversion and Clean Energy in Universities of Shandong Province, School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, China;
2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3 Institute of Quantum Materials and Physics, Henan Academy of Sciences, Zhengzhou 450046, China;
4 School of Physics, University of Chinese Academy of Sciences, Beijing 100190, China |
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Abstract Quasi one-dimensional polycrystalline samples of Ba$_{3}$Hf(Se$_{1-x}$Te$_{x}$)$_{5}$ ($x = 0$-1) are synthesized under high-temperature and high-pressure conditions. Using the powder x-ray diffraction technique and first-principles calculations, Ba$_{3}$HfSe$_{5}$ is identified as having a hexagonal structure with a space group of $P$6$_{3}$/mcm (193) and lattice constants of $a = 9.5756(1) $ Å, $c =6.3802(7) $ Å. The structure is composed of Hf(Se$_{1}$)$_{6}$ chains and Se$_{2}$ linear chains extending along the $c$-axis. As the doping content of Te increases, the lattice expands and leads to 5.8% and 7.3% increases of the $a$ and $c$ values and a 20.1% increase of the unit cell volume of Ba$_{3}$HfTe$_{5}$ compared to Ba$_{3}$HfSe$_{5}$. The detailed structural refinements show that the Hf vacancies decrease gradually as Te doping increases in the Ba$_{3}$Hf(Se$_{1-x}$Te$_{x}$)$_{5}$ ($x = 0$-1) materials, which leads to a decrease of electronic localization. In addition, the lower electronegativity of Te and the more extended orbitals with respect to Se contribute to orbital overlap between the inter chains. All these dominate the enhanced electron hopping, leading to a reduction of the bandgap from 1.95 eV to 0.23 eV for Ba$_{3}$Hf(Se$_{1-x}$Te$_{x}$)$_{5}$ ($x = 0$-1) materials as the Ba$_{3}$HfSe$_{5}$ evolves to Ba$_{3}$HfTe$_{5}$.
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Received: 02 April 2025
Revised: 11 April 2025
Accepted manuscript online: 21 April 2025
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PACS:
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61.05.cp
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(X-ray diffraction)
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75.50.Lk
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(Spin glasses and other random magnets)
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61.66.Fn
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(Inorganic compounds)
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61.82.Fk
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(Semiconductors)
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| Fund: Project supported by the National Key R&D Program of China (Grant Nos. 2023YFA1406001 and 2024YFA1408004) and the National Natural Science Foundation of China (Grant Nos. 12104488 and 12474097). |
Corresponding Authors:
Jun Zhang, Jianfeng Zhang, Tingjiang Yan, Changqing Jin
E-mail: zhang@iphy.ac.cn;zjf@iphy.ac.cn;tingjiangn@163.com;jin@iphy.ac.cn
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Cite this article:
Zelong Wang(王泽龙), Guodong Wang(王国东), Wenmin Li(李文敏), Runteng Chen(陈润滕), Lei Duan(段磊), Jianfa Zhao(赵建发), Zheng Deng(邓正), Jianfeng Zhang(张建丰), Tingjiang Yan(颜廷江), Jun Zhang(张俊), Xiancheng Wang(望贤成), and Changqing Jin(靳常青) High pressure synthesis, crystal structure and electronic properties of Ba3Hf(Se1-xTex)5 (x = 0-1) 2025 Chin. Phys. B 34 086101
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