论文摘要
We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes Tl2MQ3（M = Zr, Hf; Q = S, Se, Te）. The electronic band structure calculations confirm that all compounds exhibit semiconductor character. Especially, Tl2ZrTe3 and Tl2HfTe3 can be good candidates for thermoelectric materials, having narrow band gaps of 0.169 eV and 0.21 eV, respectively. All of the compounds are soft and brittle according to the second-order elastic constant calculations. Low Debye temperatures also support the softness. We have obtained the transport properties of the compounds by using rigid band and constant relaxation time approximations in the context of Boltzmann transport theory. The results show that the compounds could be considered for room temperature thermoelectric applications（ZT ～ 0.9）.
论文目录
文章来源
类型: 期刊论文
作者: Engin Ateser,Oguzhan Okvuran,Yasemin Oztekin Ciftci,Haci Ozisik,Engin Deligoz
来源: Chinese Physics B 2019年10期
年度: 2019
分类: 基础科学,工程科技Ⅰ辑
专业: 材料科学
单位: Aksaray University, Department of Physics,Gazi University, Science Faculty, Physics Department
分类号: TB34
页码: 466-476
总页数: 11
文件大小: 1085K
下载量: 10
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