Theoretical study on electronic structure and thermoelectric properties of PbSxTe1-x (x=0.25, 0.5, and 0.75) solid solution

被引：5
|
作者：
Lu, Yong [1 ]
Li, Kai-yue [1 ]
Zhang, Xiao-lin [1 ]
Huang, Yan [1 ]
Shao, Xiao-hong [1 ]
机构：
[1] Beijing Univ Chem Technol, Coll Sci, Beijing 100029, Peoples R China
来源：
CHINESE PHYSICS B | 2018年 / 27卷 / 02期
基金：
中国国家自然科学基金;
关键词：
solid solution; electronic structure; thermoelectric properties; LATTICE THERMAL-CONDUCTIVITY; LEAD CHALCOGENIDES PBS; PBTE; FIGURE; MERIT; BI;
D O I：
10.1088/1674-1056/27/2/026103
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structure and thermoelectric (TE) properties of PbSxTe1-x (x = 0.25, 0.5, and 0.75) solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann theory. The special quasirandom structure (SQS) method is used to model the solid solutions of PbSxTe1-x , which can produce reasonable electronic structures with respect to experimental results. The maximum T-Z value can reach 1.67 for p-type PbS0.75Te0.25 and 1.30 for PbS0.5Te0.5 at 800 K, respectively. The performance of p-type PbSxTe1-x is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The T-Z values for PbSxTe1-x solid solutions are higher than that of pure PbTe and PbS, in which the combination of low thermal conductivity and high power factor play important roles.
引用
收藏
页数：6
相关论文
共 50 条
  • [1] Theoretical study on electronic structure and thermoelectric properties of PbSxTe1-x(x = 0.25, 0.5, and 0.75) solid solution
    鲁勇
    李开跃
    张晓林
    黄艳
    邵晓红
    ChinesePhysicsB, 2018, 27 (02) : 490 - 495
  • [2] Theoretical investigation of electronic structure of PbSxTe1-x and PbSexTe1-x alloys
    Zaoui, A.
    Kacimi, S.
    Zaoui, M.
    Bouhafs, B.
    MATERIALS CHEMISTRY AND PHYSICS, 2009, 114 (2-3) : 650 - 655
  • [3] First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1-xHfxNiPb (x=0, 0.25, 0.5, 0.75, 1)
    Wang, Dongyang
    Wang, Guangtao
    PHYSICS LETTERS A, 2017, 381 (08) : 801 - 807
  • [4] Electronic and Thermoelectric Properties of SnSe1-x S x (x=0, 0.25, 0.5, 0.75, and 1) Alloys: First-Principles Calculations
    Hamad, Bothina
    JOURNAL OF ELECTRONIC MATERIALS, 2018, 47 (07) : 4047 - 4055
  • [5] Electronic structure and thermoelectric properties of In4Se3-x (x=0, 0.25, 0.5, 0.75): First-principles calculations
    Luo, Dong Bao
    Si, Hai Gang
    Wang, Yuan Xu
    JOURNAL OF ALLOYS AND COMPOUNDS, 2014, 589 : 125 - 131
  • [6] First-principles study of structure, electronic structure and thermoelectric properties for Co2-based Heusler alloys Co2FeAl1-xSix=0.25, x=0.5, x=0.75)
    Yang Yan-Min
    Li Jia
    Ma Hong-Ran
    Yang Guang
    Mao Xiu-Juan
    Li Cong-Cong
    ACTA PHYSICA SINICA, 2019, 68 (04)
  • [7] Theoretical investigations on structural, electronic and optical properties of wurtzite AlxGa1-xN (x=0, 0.25, 0.5, 0.75 and 1)
    Yu, Ang-yang
    OPTIK, 2020, 203
  • [8] Electronic and Thermoelectric Properties of SnSe1−xSx (x = 0, 0.25, 0.5, 0.75, and 1) Alloys: First-Principles Calculations
    Bothina Hamad
    Journal of Electronic Materials, 2018, 47 : 4047 - 4055
  • [9] The study of structural, electronic and thermoelectric properties of Ca1-xYbxZn2Sb2 (x=0, 0.25, 0.5, 0.75, 1) Zintl compounds
    Mili, I
    Latelli, H.
    Ghellab, T.
    Charifi, Z.
    Baaziz, H.
    Soyalp, F.
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2021, 35 (07):
  • [10] Structural, electronic, magnetic, and thermoelectric properties of half Heusler alloys ZrCo1-XFeXSb (X=0, 0.25, 0.5, 0.75, 1): A DFT study
    Meenakshi, R.
    Srinivasan, R. Aram Senthil
    Amudhavalli, A.
    Iyakutti, K.
    Kawazoe, Y.
    Palanichamy, R. Rajeswara
    SOLID STATE SCIENCES, 2024, 154
12345