The use of strain and grain boundaries to tailor phonon transport properties: A first-principles study of 2H-phase CuAlO2. II

被引:5
作者
Witkoske, Evan [1 ]
Tong, Zhen [2 ]
Feng, Yining [3 ]
Ruan, Xiulin [2 ,4 ]
Lundstrom, Mark [1 ]
Lu, Na [3 ,4 ,5 ]
机构
[1] Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA
[2] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA
[3] Purdue Univ, Lyles Sch Civil Engn, W Lafayette, IN 47907 USA
[4] Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA
[5] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA
关键词
HIGH-THERMOELECTRIC PERFORMANCE; LATTICE THERMAL-CONDUCTIVITY; ELECTRONIC-STRUCTURE; RECENT PROGRESS; CUMO2; M; FIGURE; OXIDES; MERIT; AL;
D O I
10.1063/1.5142485
中图分类号
O59 [应用物理学];
学科分类号
摘要
Transparent oxide materials, such as CuAlO2, a p-type transparent conducting oxide (TCO), have recently been studied for high temperature thermoelectric power generators and coolers for waste heat. TCO materials are generally low cost and non-toxic. The potential to engineer them through strain and nano-structuring are two promising avenues toward continuously tuning the electronic and thermal properties to achieve high zT values and low $cost/kWh devices. In this work, the strain-dependent lattice thermal conductivity of 2H CuAlO2 is computed by solving the phonon Boltzmann transport equation with interatomic force constants extracted from first-principles calculations. While the average bulk thermal conductivity is around 32W/(mK) at room temperature, it drops to between 5 and 15W/(mK) for typical experimental grain sizes from 3nm to 30nm. We find that strain can offer both an increase as well as a decrease in the thermal conductivity as expected; however, the overall inclusion of small grain sizes dictates the potential for low thermal conductivity in this material.
引用
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页数:10
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