First-principles study of structural stability, electronic properties and lattice thermal conductivity of KAgX (X = S, Se, Te)

被引：13

作者：

Mahmoud, Mahmoud M. A. ^{[1
,2
,3
]}

Rugut, Elkana K. ^{[1
,2
]}

Molepo, Mahlaga P. ^{[1
,2
]}

Joubert, Daniel P. ^{[1
,2
]}

机构：

[1] Univ Witwatersrand, Natl Inst Theoret Phys, Sch Phys, ZA-2050 Johannesburg, South Africa

[2] Univ Witwatersrand, Mandelstam Inst Theoret Phys, ZA-2050 Johannesburg, South Africa

[3] Sinnar Univ, Dept Phys, Sinnar, Sudan

来源：

EUROPEAN PHYSICAL JOURNAL B | 2019年 / 92卷 / 04期

关键词：

Solid State and Materials; ELASTIC PROPERTIES; CHALCOGENIDES; CRYSTALS; RB;

D O I：

10.1140/epjb/e2019-90664-2

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The present study is the first attempt towards establishing computational insights into the structural, electronic, mechanical, dynamical and thermal properties of the tetragonal phases of potassium chalcoargentates (KAgX). We find that the lattice thermal conductivity of KAgX is anisotropic, with values of 0.553 (0.279), 0.509 (0.369) and 0.221 (0.125) Wm(-1)K(-1) at room temperature (300 K) along the a-axis (c-axis) for KAgS, KAgSe and KAgTe, respectively. The calculated values of the lattice thermal conductivity are very small, especially along the c-axis. This highlights the potential of using KAgX in designing thermoelectric materials, since low lattice thermal conductivity is a requisite for maximizing the dimensionless figure of merit which defines the efficiency of a system in converting thermal to electrical energy and vice versa.

引用

页数：10

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