Significant improvement in the thermoelectric performance of Sb-incorporated chalcopyrite compounds Cu18Ga25SbxTe50-x (x=0-3.125) through the coordination of energy band and crystal structures

doi:10.1039/c7ta08568k

	Significant improvement in the thermoelectric performance of Sb-incorporated chalcopyrite compounds Cu18Ga25SbxTe50-x (x=0-3.125) through the coordination of energy band and crystal structures
	Zhu, Junhao 1,2; Luo, Yong 1; Cai, Gemei 3; Liu, Xianglian 2; Du, Zhengliang 2; Tang, Fuling 4; Cui, Jiaolin 2
刊名	JOURNAL OF MATERIALS CHEMISTRY A
	2017-12-14
卷号	5 期号:46 页码:24199-24207
ISSN号	2050-7488
DOI	10.1039/c7ta08568k
英文摘要	A newly developed chalcopyrite semiconductor Cu18Ga25Te50 (Cu/Ga = 0.72) has an inherent deficiency in Cu. Therefore, it is taken as a thermoelectric candidate due to a high vacancy rate of copper. In this work, we have observed that after Sb substitution for Te in Cu18Ga25SbxTe50-x, the active Sb-5p orbital hybridizes with those of Cu-4s and Te-5p in the valence band, which makes the Fermi level (E-f) unpin and move toward the inner side of the valence band as Sb content increases. The alteration in the band structure, which is the determining factor, causes the Hall carrier concentration (n(H)) to rise by more than one order of magnitude compared with those in pristine Cu18Ga25Te50, thereby significantly increasing the power factor (PF). Combined with the relatively low thermal conductivity, caused by the increased lattice disorder and general diminution of the crystal structure distortion as the x value increases, we have attained the best TE performance, where ZT reaches the highest value of 1.2 for the Sb-incorporated Cu18Ga25SbxTe50-x (x = 2.5) at 854 K. This result suggests that the coordination of energy band and crystal structures is a good approach to achieving high TE performance via the appropriate distortion of the crystal structure of ternary chalcopyrite semiconductors.
WOS研究方向	Chemistry ; Energy & Fuels ; Materials Science
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000416340300020
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32969]
专题	材料科学与工程学院
作者单位	1.China Univ Min & Technol, Sch Mat Sci & Engn, Xuzhou 221116, Peoples R China; 2.Ningbo Univ Technol, Sch Mat & Chem Engn, Ningbo 315016, Zhejiang, Peoples R China; 3.Cent S Univ, Sch Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China; 4.Lanzhou Univ Technol, Sch Mat Sci & Technol, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Junhao,Luo, Yong,Cai, Gemei,et al. Significant improvement in the thermoelectric performance of Sb-incorporated chalcopyrite compounds Cu18Ga25SbxTe50-x (x=0-3.125) through the coordination of energy band and crystal structures[J]. JOURNAL OF MATERIALS CHEMISTRY A,2017,5(46):24199-24207.
APA	Zhu, Junhao.,Luo, Yong.,Cai, Gemei.,Liu, Xianglian.,Du, Zhengliang.,...&Cui, Jiaolin.(2017).Significant improvement in the thermoelectric performance of Sb-incorporated chalcopyrite compounds Cu18Ga25SbxTe50-x (x=0-3.125) through the coordination of energy band and crystal structures.JOURNAL OF MATERIALS CHEMISTRY A,5(46),24199-24207.
MLA	Zhu, Junhao,et al."Significant improvement in the thermoelectric performance of Sb-incorporated chalcopyrite compounds Cu18Ga25SbxTe50-x (x=0-3.125) through the coordination of energy band and crystal structures".JOURNAL OF MATERIALS CHEMISTRY A 5.46(2017):24199-24207.