Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3-delta ceramics from spectral measurements and first-principles calculations

doi:10.1103/PhysRevB.97.094109

	Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3-delta ceramics from spectral measurements and first-principles calculations
	Li, Chuanqian 1; Wang, Fang 1; Sun, Yuyun 1; Jiang, Kai 1; Gong, Shijing 1; Hu, Zhigao 1,2; Zhou, Zhiyong 3; Dong, Xianlin 3; Chu, Junhao 1
刊名	PHYSICAL REVIEW B
	2018
卷号	97 期号:9
ISSN号	2469-9950
DOI	10.1103/PhysRevB.97.094109
英文摘要	Ferroelectrics have long been recognized as one of the candidate class of materials for applications in photovoltaic devices. Recently, ferroelectric perovskite (K, Ba)(Ni, Nb)O3-delta has been successfully synthesized and demonstrated to have a near-optimal band gap (1.39 eV), exhibiting good photovoltaic performance. However, the connection between the structural order-disorder transformation, electronic structure, bulk photovoltaic, and photocatalytic properties remains not well understood. Here, we investigate the phase transition evolutions of lead-free [KNbO3](1-x)[BaNi1/2Nb1/2O3-delta](x) (KBNNOx, x = 0-0.5) ceramics via x-ray diffraction (XRD), Raman scattering, and computational evidences. The lattice dynamics and the origin of the successive rhombohedral -> orthorhombic -> tetragonal -> cubic phase transitions have been systemically explored based on temperature-dependent XRD peak positions and phonon modes under different geometries. Moreover, the differences in the phase transition temperature and interior structure between the solid solution x = 0.2 and the end member x = 0 highlight local and nonlocal characteristics, which are helpful for understanding the photovoltaic mechanisms. Additionally, the robust photocatalytic decoloration effect on methylene blue can further confirm the photon-generated carrier behavior in the partly structural disordered orthorhombic phase. This identification of structural phases, combined with the ability to perform photocatalytic decoloration, give some insights on promising oxide applications as semiconducting ferroelectric absorbers and carrier-separating layers in photocatalytic or photovoltaic devices.
学科主题	Physics, Condensed Matter
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000428011200001
资助机构	One of the authors (C.Q.L.) would like to thank Prof. A. M. Rappe and Dr. A. Y. Cui for constructive discussions. This work was financially supported by National Key Research and Development Program of China (Grant No. 2017YFA0303403), Natural Science Foundation of China (Grants No. 61674057, No. 61504156, and No. 61227902), Projects of the Science and Technology Commission of Shanghai Municipality (Grant No. 15JC1401600), and the Program for Prof. of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning and the Fundamental Research Funds for the Central Universities. ; One of the authors (C.Q.L.) would like to thank Prof. A. M. Rappe and Dr. A. Y. Cui for constructive discussions. This work was financially supported by National Key Research and Development Program of China (Grant No. 2017YFA0303403), Natural Science Foundation of China (Grants No. 61674057, No. 61504156, and No. 61227902), Projects of the Science and Technology Commission of Shanghai Municipality (Grant No. 15JC1401600), and the Program for Prof. of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning and the Fundamental Research Funds for the Central Universities.
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/25081]
专题	中国科学院上海硅酸盐研究所
作者单位	1.East China Normal Univ, Dept Elect Engn, MOE, Key Lab Polar Mat & Devices, Shanghai 200241, Peoples R China 2.East China Normal Univ, Dept Elect Engn, Tech Ctr Multifunct Magnetoopt Spect Shanghai, Shanghai 200241, Peoples R China 3.Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Ceram, Key Lab Inorgan Funct Mat & Devices, Shanghai 200050, Peoples R China
推荐引用方式 GB/T 7714	Li, Chuanqian,Wang, Fang,Sun, Yuyun,et al. Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3-delta ceramics from spectral measurements and first-principles calculations[J]. PHYSICAL REVIEW B,2018,97(9).
APA	Li, Chuanqian.,Wang, Fang.,Sun, Yuyun.,Jiang, Kai.,Gong, Shijing.,...&Chu, Junhao.(2018).Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3-delta ceramics from spectral measurements and first-principles calculations.PHYSICAL REVIEW B,97(9).
MLA	Li, Chuanqian,et al."Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3-delta ceramics from spectral measurements and first-principles calculations".PHYSICAL REVIEW B 97.9(2018).