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Structural and thermodynamic properties of Cu‐doped Sn‐based single‐crystalline clathrates
Author(s) -
Wang Jingsong,
Cheng Feng,
Liu Hongxia,
Li Decong,
Shen Lanxian,
Shen Kaiyuan,
Deng Shukang
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552159
Subject(s) - doping , materials science , phase (matter) , electrical resistivity and conductivity , conductivity , structural stability , work (physics) , chemical stability , fermi level , single phase , thermodynamics , metal , crystallography , chemistry , metallurgy , physics , electrical engineering , optoelectronics , organic chemistry , structural engineering , quantum mechanics , engineering , electron
This work is a joint experimental and theoretical study on the structural properties and thermodynamic stability of Cu‐doped Ba 8 Ga 16 Sn 30 single‐crystalline clathrates. Different synthesis temperatures were adopted to prepare type‐I and type‐VIII Ba 8 Ga 16– x Cu x Sn 30 ( 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.