Bonding Inhomogeneity and Strong Anharmonicity Induce Ultralow Lattice Thermal Conductivity in Calcium Pyrovanadate

doi:10.1021/acs.jpcc.2c04955

IMR OpenIR

	Bonding Inhomogeneity and Strong Anharmonicity Induce Ultralow Lattice Thermal Conductivity in Calcium Pyrovanadate
	Jin, Xin 1,2; Pei, Guishang 1,2; Jiao, Mengjiao 1,2; Li, Ronghan 3; Li, Jiangxu 3; Li, Yong 1,2; Wang, Rui 4,5; Lv, Xuewei 1,2
通讯作者	Li, Yong(liyong2020@cqu.edu.cn) ; Wang, Rui(rcwang@cqu.edu.cn) ; Lv, Xuewei(lvxuewei@163.com)
	2022-09-15
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
页码	7
摘要	Calcium pyrovanadate (Ca2V2O7) has been reported as an advanced functional material for optoelectronics and energy storage owing to its layered crystal structure and intense O2-V5+ charge transfer bands. Therefore, the studies on the physicochemical properties of Ca2V2O7 to further improve its service performance are indispensable. Herein, we systemically investigate the structural, lattice dynamic, and thermodynamic properties of Ca2V2O7 utilizing experimental measurements and first-principles calculations. The measured heat capacity is found to obviously break through the Dulong-Petit limit, indicating that strong anharmonicity is present in Ca2V2O7. Furthermore, we reveal the hierarchical thermal transport behavior of Ca2V2O7 in the dual-phonon theory framework and predict the ultralow lattice thermal conductivity (kappa) with values of 2.15, 2.11, and 1.91 W/ mK along the a, b, and c axes at 300 K. The results indicate that a significant contribution from diffusive thermal transport to the kappa is observed, leading to a temperature-dependent kappa much flatter than that of the general law of kappa & SIM; T-1 in most other materials. This study not only promotes the diverse applications of Ca2V2O7 such as thermal insulating materials and batteries but also provides novel into the fundamental thermal of calcium-intercalated vanadium-based oxides.
资助者	National Key R&D Program of China ; Foundation Research Fund for National Natural Science Foundation of China ; National Natural Science Foundation of China
DOI	10.1021/acs.jpcc.2c04955
收录类别	SCI
语种	英语
资助项目	National Key R&D Program of China[2018YFC1900500] ; Foundation Research Fund for National Natural Science Foundation of China[U1902217] ; National Natural Science Foundation of China[11974062]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000861773900001
出版者	AMER CHEMICAL SOC
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/175692
专题	中国科学院金属研究所
通讯作者	Li, Yong; Wang, Rui; Lv, Xuewei
作者单位	1.Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400044, Peoples R China 2.Chongqing Univ, Chongqing Key Lab Vanadium Titanium Met & Adv Mat, Chongqing 400044, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China 5.Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China
推荐引用方式 GB/T 7714	Jin, Xin,Pei, Guishang,Jiao, Mengjiao,et al. Bonding Inhomogeneity and Strong Anharmonicity Induce Ultralow Lattice Thermal Conductivity in Calcium Pyrovanadate[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2022:7.
APA	Jin, Xin.,Pei, Guishang.,Jiao, Mengjiao.,Li, Ronghan.,Li, Jiangxu.,...&Lv, Xuewei.(2022).Bonding Inhomogeneity and Strong Anharmonicity Induce Ultralow Lattice Thermal Conductivity in Calcium Pyrovanadate.JOURNAL OF PHYSICAL CHEMISTRY C,7.
MLA	Jin, Xin,et al."Bonding Inhomogeneity and Strong Anharmonicity Induce Ultralow Lattice Thermal Conductivity in Calcium Pyrovanadate".JOURNAL OF PHYSICAL CHEMISTRY C (2022):7.