First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1-xCoBi (x=0, 0.25, 0.5, 0.75, 1) compounds

被引：3
|
作者：
Jiang, Quanwei [1 ]
Wan, Rundong [1 ]
Zhang, Zhengfu [1 ]
Lei, Ying [2 ]
Tian, Guocai [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China
[2] Anhui Univ Technol, Sch Met Engn, Maanshan 243002, Peoples R China
来源：
PHYSICS LETTERS A | 2022年 / 424卷
基金：
中国国家自然科学基金;
关键词：
Dimensionless figure of merit; Transport properties; First-principle calculation; Half-Heusler compound; Electronic structure; HALF-HEUSLER COMPOUND; COMPUTATIONAL PREDICTION; THERMODYNAMIC PROPERTIES; ELECTRONIC-STRUCTURE; 1ST PRINCIPLE;
D O I：
10.1016/j.physleta.2021.127839
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Based on the first-principle calculation and semi-classical Boltzmann transport theory, the electronic structures and thermoelectric properties of Hf1-xZrxCoBi (x = 0, 0.25, 0.5, 0.75, 1) compounds have been systematically investigated. These compounds possess narrow bandgaps and they are thermodynamically stable. The low frequency optical branches couple with the acoustic modes in the Zr doped compounds, which highly enhance the phonon scattering. The Zr substitutions hardly reduce the power factors when x = 0.25 and 0.75, but substantially reduce the thermal conductivity and thus, improve the figure of merit. The predicted ZT of p-type Hf0.75Zr0.25CoBi and Hf0.25Zr0.75CoBi can reach up to 2.74 and 2.59 at 1200 K, which is much larger than that of the pure HfCoBi compound. This work implies that Hf0.75Zr0.25CoBi and Hf0.25Zr0.75CoBi are promising high-efficiency thermoelectric materials. (C) 2021 Elsevier B.V. All rights reserved.
引用
收藏
页数：9
相关论文
共 50 条
  • [41] First-principles calculations of structural, electronic, and optical properties of double perovskites Cs2Sn1-xBxI6 (B = Si, Ge; x=0, 0.25, 0.50, 0.75, 1)
    Liu, Diwen
    Liang, Luting
    Sa, Rongjian
    CHEMICAL PHYSICS, 2021, 542
  • [42] Thermoelectric performance of p-type skutterudites YbxFe4-yPtySb12 (0.8 ≤ x ≤ 1, y=1 and 0.5)
    Cho, Jung Young
    Ye, Zuxin
    Tessema, Misle M.
    Salvador, James R.
    Waldo, Richard A.
    Yang, Jiong
    Zhang, Wenqing
    Yang, Jihui
    Cai, W.
    Wang, H.
    JOURNAL OF APPLIED PHYSICS, 2013, 113 (14)
  • [43] Effect of Bi-substitution on structural stability and improved thermoelectric performance of p-type half-Heusler TaSbRu: A first-principles study
    Haque, Enamul
    Rahman, Mostafizur
    Sultana, Parvin
    COMPUTATIONAL MATERIALS SCIENCE, 2021, 190
  • [44] First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys
    Shabbir, Saira
    Shaari, A.
    Ul Haq, Bakhtiar
    Ahmed, R.
    AlFaify, S.
    Ahmed, M.
    Laref, A.
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2021, 121
  • [45] Modulated fluorite-type structure of materials from the (1-x)Y0.5Zr0.5O1.75-xY0.75Nb0.25O1.75 (0≤x≤1) system
    García-Martín, S
    Alario-Franco, MA
    Fagg, DP
    Feighery, AJ
    Irvine, JTS
    CHEMISTRY OF MATERIALS, 2000, 12 (06) : 1729 - 1737
  • [46] First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-xMxNiSn (M = Ta, Nb and x=0.25, 0.5, 0.75) half Heusler compounds: Green energy applications
    Kumar, Dinesh
    Chand, Prakash
    PHYSICA B-CONDENSED MATTER, 2024, 678
  • [47] Effects of Ir Substitution and Processing Conditions on Thermoelectric Performance of p-Type Zr0.5Hf0.5Co1-xIrxSb0.99Sn0.01 Half-Heusler Alloys
    Takas, Nathan J.
    Sahoo, Pranati
    Misra, Dinesh
    Zhao, Hongfang
    Henderson, Nathaniel L.
    Stokes, Kevin
    Poudeu, Pierre F. P.
    JOURNAL OF ELECTRONIC MATERIALS, 2011, 40 (05) : 662 - 669
  • [48] Half-Metallic Magnetism of Quaternary Heusler Compounds Co2FexMn1−xSi(x =0,0.5, and 1.0): First-Principles Calculations
    Bennadji Abderrahim
    Mohammed Ameri
    Djillali Bensaid
    Yahia Azaz
    Bendouma Doumi
    Yaroub Al-Douri
    Fethi Benzoudji
    Journal of Superconductivity and Novel Magnetism, 2016, 29 : 277 - 283
  • [49] STUDY OF V SUBSTITUTION EFFECT ON STRUCTURAL AND ELECTRONIC AND MAGNETIC PROPERTIES OF Zn1-xVxO 0 ≤ x ≤ 0.5 BY FIRST PRINCIPLES CALCULATIONS
    Mendi, R. Taghavi
    Majidiyan, M.
    Boochani, A.
    Elahi, S. M.
    Bakhshayeshi, A.
    Nezafat, N. Beryani
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2013, 27 (20):
  • [50] A first-principles study on the electrical conductivity of Ag2S1-xSex (x=0, 0.25, 0.5): Electron-phonon coupling
    Nam, Ho Ngoc
    Suzuki, Katsuhiro
    Masago, Akira
    Nguyen, Tien Quang
    Shinya, Hikari
    Fukushima, Tetsuya
    Sato, Kazunori
    APPLIED PHYSICS LETTERS, 2022, 120 (14)
12345