凝聚态物理
热电效应
声子
离域电子
塞贝克系数
兴奋剂
材料科学
Crystal(编程语言)
热电材料
相(物质)
电子
半导体
化学
物理
热力学
光电子学
有机化学
量子力学
计算机科学
程序设计语言
作者
Tianyu Wang,Xinlei Duan,Hao Zhang,Jinlong Ma,Hangtian Zhu,Xin Qian,Jia‐Yue Yang,Te‐Huan Liu,Ronggui Yang
出处
期刊:InfoMat
[Wiley]
日期:2023-09-05
卷期号:5 (12)
摘要
Abstract Recently, PbSnSe 2 alloy was found to exhibit a large hysteresis effect on transport properties, demonstrating its significant potential for thermoelectric applications. Using ab initio approaches, we studied the carrier transport properties of PbSnSe 2 crystal, which is a special case of the alloy with the shortest‐range order. A peak power factor of 134.2 μW cm −1 K −2 was found along the cross‐plane direction in the n ‐type PbSnSe 2 at a doping concentration of 7 × 10 20 cm −3 at 700 K. This high power factor originates from delocalized p electrons between intra‐plane Pb–Se pairs and between cross‐plane Sn–Se pairs that can build up transport channels for conducting electrons, leading to a high electrical conductivity of 5.9 × 10 5 S m −1 . Introducing Pb atoms into Pnma phase SnSe can decrease the phonon group velocities and enhance the phonon–phonon scatterings, leading to a low thermal conductivity of 0.53 W m −1 K −1 at 700 K along the cross‐plane direction. The calculated peak ZT of ~3 along the cross‐plane direction at an n ‐type doping concentration of around 5 × 10 19 cm −3 , which represents a theoretical upper limit for an idealized PbSnSe 2 crystal. This work interprets the origins of three‐dimensional charge and two‐dimensional phonon transport behavior in PbSnSe 2 and demonstrates that such crystals are promising high‐performance thermoelectric semiconductors.
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