Structural and thermodynamic properties of Cu‐doped Sn‐based single‐crystalline clathrates
Structural and thermodynamic properties of Cu‐doped Sn‐based single‐crystalline clathrates
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DOI：
10.1002/pssb.201552159
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发表时间：
2015-08
期刊：
影响因子：
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通讯作者：
Jingsong Wang;F. Cheng;Hongxia Liu;Decong Li;L. Shen;K. Shen;S. Deng
中科院分区：
文献类型：
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作者：
Jingsong Wang;F. Cheng;Hongxia Liu;Decong Li;L. Shen;K. Shen;S. Deng
本工作是对掺铜Ba8Ga16Sn30单晶包合物的结构性质和热力学稳定性的联合实验和理论研究。采用不同的合成温度，采用锡助熔剂法制备了Ba8Ga16-xCuxSn30(x=0，1，2)。实验结果表明，从VIII型包合物到I型包合物的反应转变温度约为773K，掺铜可以提高I型相的临界制备温度。由于载流子迁移率的显著提高，掺铜样品具有较高的电导率。理论计算表明，掺铜后费米能级附近的态密度(DOS)增大，结构稳定性降低。
This work is a joint experimental and theoretical study on the structural properties and thermodynamic stability of Cu‐doped Ba8Ga16Sn30 single‐crystalline clathrates. Different synthesis temperatures were adopted to prepare type‐I and type‐VIII Ba8Ga16–xCuxSn30 (x = 0, 1, 2) by the Sn‐flux method. Experimental results revealed that the reaction transformation temperature from type‐VIII to type‐I clathrates is approximately 773 K, and Cu doping can increase the critical preparation temperature of type‐I phase. The Cu‐doped samples possess high conductivity resulting from the significant enhancement of carrier mobility. Theoretical calculation revealed that the density of states (DOS) near the Fermi level increased for Cu doping, which may lead to reduction in structural stability.