Pressure induced convergence of conduction bands in Al doped Mg₂Si: Experiment and theory(PDF)

Journal of Materiomics[ISSN:/CN:]

volumne:

Issue:

2019年01期

Page:

81-87

Research Field:

Publishing date:

2019-03-30

Info

Title:

Pressure induced convergence of conduction bands in Al doped Mg₂Si: Experiment and theory

Highlights:

Jialiang Li^a; 1; Xiaolian Zhang^a; 1; Bo Duan^a; Yunlong Cui^a; Houjiang Yang^a; Hongtao Wang^a; Junchao Li^a; Xiaojun Hu^b; Gang Chen^a; Pengcheng Zhai^a; c

^a Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan, 430070, China;^b High Pressure High Temperature Institute of Physics, Wuhan University of Technology, Wuhan, 430070, China;^c State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, China

Keywords:

Mg₂Si; High-pressure synthesis; Band degeneracy; Thermoelectric materials

PACS:

-

DOI:

https://doi.org/10.1016/j.jmat.2018.11.002

Abstract:

High-pressure and high-temperature (HPHT) synthesis provides an effective way to tune the band structure of materials and improve their electronic properties. To investigate the influence of synthesis pressure on electronic properties, Mg_1.97Al_0.03Si samples were synthesized using the HPHT method. The maximum effective mass 0.92m_e is obtained for the sample prepared with the synthesis pressure of 3?GPa, leading to the biggest Seebeck coefficient ?201.3?μV/K at room temperature. Meanwhile, the 3?GPa sample obtains the higher electron carrier concentration and electrical conductivity, resulting in nearly overall enhancement of power factor. The Density Functional Theory (DFT) calculations evidences that the Conduction Bands Minimum (CBM) can be tuned effectively by applied pressure and the convergence of the CBM leads to a larger effective mass of DOS, which are beneficial to the enhancement of power factors. These results indicate that high-pressure is a powerful tool to tune Mg_1.97Al_0.03Si band structures.

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