Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications

被引：11

作者：

Rani, Bindu ^{[1
]}

Khandy, Shakeel Ahmad ^{[2
]}

Singh, Jaspal ^{[3
]}

Verma, Ajay Singh ^{[4
]}

Ali, Atif Mossad ^{[5
]}

Dhiman, Shobhna ^{[1
]}

Kaur, Kulwinder ^{[6
]}

机构：

[1] Punjab Engn Coll Deemed Univ, Dept Appl Sci, Chandigarh 160012, India

[2] Zhejiang Univ, ZJU Hangzhou Global Sci & Technol Innovat Ctr, Sch Micronano Elect, Hangzhou 311200, Peoples R China

[3] Mata Sundri Univ, Dept Phys, Girls Coll, Mansa 151505, PB, India

[4] Uttaranchal Univ, Sch Appl & Life Sci, Div Res & Innovat, Dehra Dun 248007, India

[5] King Khalid Univ, Fac Sci, Dept Phys, Abha 61413, Saudi Arabia

[6] Mehr Chand Mahajan Coll Women, Dept Phys, Chandigarh 160036, India

来源：

MATERIALS TODAY COMMUNICATIONS | 2023年 / 36卷

关键词：

Density functional theory; Figure of merit; Half Heusler materials; Thermoelectricity; HIGH-TEMPERATURE; COMPOUND; PERFORMANCE;

D O I：

10.1016/j.mtcomm.2023.106461

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic structure with reference to bandgap energies play a significant role in deciding the dimensionless figure of merit (ZT), which in turn is used to identify the thermoelectric performance of a material. Slater Pauling arrangement of valence electrons and band orientations along k-space decide the effective mass of electrons/ holes in the corresponding band valleys of PdMX (M= Sc, Y, and X = P, As, Sb) semiconductors. A detailed picture of the electronic structure and transport properties is rigorously established in this report. Calculations of elastic constant, phonon dispersion and formation (cohesive) energy reveal that these alloys are mechanically, dynamically, and chemically stable materials. Substantially, low lattice thermal conductivity is observed in the range 4.57 W/mK for PdScAs and 11.51 W/mK for PdYSb alloy. The relaxation time and effective mass are calculated with Deformation potential theory. The maximum calculated ZT value for PdScP, PdScAs, PdScSb, PdYP, PdYAs and PdYSb are 0.28, 0.33, 0.19, 0.43, 0.44 and 0.27 respectively.

引用

页数：10

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