Efficacy of pyrostilpnite (Ag3SbS3) mineral as thermoelectric material: A first principles study

被引：4

作者：

Govindaraj, Prakash ^{[1
]}

Murugan, Kowsalya ^{[1
]}

Veluswamy, Pandiyarasan ^{[2
]}

Salleh, Faiz ^{[3
]}

Venugopal, Kathirvel ^{[1
]}

机构：

[1] SRM Inst Sci & Technol, Dept Phys & Nanotechnol, Chennai 603203, India

[2] Indian Inst Informat Technol Design & Mfg IIITDM, Dept Elect & Commun Engn, Chennai 600127, India

[3] Univ Malaya, Fac Engn, Kuala Lumpur 50603, Malaysia

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2023年 / 162卷

关键词：

Pyrostilpnite; Lattice distortion; Phonon dispersion; Slack model; Thermoelectric; ULTRALOW THERMAL-CONDUCTIVITY; TOTAL-ENERGY CALCULATIONS; PERFORMANCE; SEMICONDUCTORS; SCATTERING; CHARGE; ZT;

D O I：

10.1016/j.mssp.2023.107513

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Recently, environmental-friendly chalcogenides composed of cost-effective elements began contributing its proportion to the thermoelectric (TE) industry attributed to its greater conversion efficiency. On the track of exploration, suitability of pyrostilpnite (Ag3SbS3), a naturally available semiconducting mineral is investigated for TE applications using density functional and Boltzmann transport theory. The electronic band structure unveils its indirect band gap of 1.54 eV with favourable band feature (i.e.): degenerate flat bands resulting constructive carrier effective masses. Likewise, the reasonable Seebeck coefficient as well as electrical conductivity yields noticeable power factor of 1.611 mW m-1 K-2 at optimum electron concentration. Besides, the calculated lattice thermal conductivity reaches 0.392 W m-1 K-1 at 900 K. The synergetic effect of PF and kL intensely elevated the figure of merit to 1.64 at 900 K. The current study manifests eco-friendly pyrostilpnite mineral as a potentially beneficial candidate for TE devices and it could act as the waymark for experimental investigations.

引用

页数：11

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