Point Defects and Grain Boundaries Effects on Electrical Transports of PbTe Using the Non-equilibrium Green’s Function

IF 2.9 2区 材料科学 Q2 METALLURGY & METALLURGICAL ENGINEERING
Mi Qin, Bingqing Cao, Pan Zhang, Xuemei Zhang, Ziqi Han, Xiaohong Zheng, Xianlong Wang, Xin Chen, Yongsheng Zhang
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引用次数: 0

Abstract

Defect engineering is a commonly methodology used to enhance the thermoelectric performance of thermoelectric PbTe by improving its electronic transport properties. At the nanoscale, defects can induce quantum tunneling effects that significantly impact the electrical properties of materials. To understand the specific mechanisms underlying the quantum transport properties of PbTe, we employ the non-equilibrium Green's function (NEGF) method to investigate the effects of intrinsic defects (point defects and grain boundaries) on the electronic transport properties of PbTe-based nanodevices from a quantum mechanical perspective. Our results show that the Pb vacancy (VPb) has the highest conduction. The conduction depends on the defect type, chemical potential and bias voltage. The presence of intrinsic point defects introduces impurity levels, facilitating the electron tunneling and leading to an increase in the transmission coefficient, thereby enhancing the electronic transport properties. For PbTe containing grain boundaries, these boundaries suppress the electronic transport properties. The Te occupied twin boundary (Te-TB) exerts a stronger inhibitory effect than the Pb occupied twin boundary (Pb-TB). Nevertheless, the combined effect between twin boundaries and point defects can enhance the electrical properties. Therefore, in order to obtain highly conductive of PbTe materials, a Te-rich synthesis environment should be used to promote the effective formation of Pb vacancy. Our work offers a comprehensive understanding of the impact of defects on electron scattering in thermoelectric materials.

利用非平衡格林函数研究点缺陷和晶界对PbTe电输运的影响
缺陷工程是通过改善热电PbTe的电子输运特性来提高其热电性能的常用方法。在纳米尺度上,缺陷可以诱导量子隧道效应,显著影响材料的电学性能。为了了解PbTe量子输运性质的具体机制,我们采用非平衡格林函数(NEGF)方法从量子力学的角度研究了内在缺陷(点缺陷和晶界)对PbTe基纳米器件电子输运性质的影响。结果表明,Pb空位(VPb)的电导率最高。导电性取决于缺陷类型、化学势和偏置电压。本征点缺陷的存在引入了杂质能级,促进了电子隧穿并导致透射系数的增加,从而增强了电子输运性质。对于含晶界的PbTe,晶界抑制了电子输运性质。Te- tb比Pb- tb具有更强的抑制作用。然而,孪晶边界和点缺陷的联合作用可以提高材料的电学性能。因此,为了获得高导电性的PbTe材料,需要利用富te的合成环境促进Pb空位的有效形成。我们的工作提供了对热电材料中缺陷对电子散射影响的全面理解。
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来源期刊
Acta Metallurgica Sinica-English Letters
Acta Metallurgica Sinica-English Letters METALLURGY & METALLURGICAL ENGINEERING-
CiteScore
6.60
自引率
14.30%
发文量
122
审稿时长
2 months
期刊介绍: This international journal presents compact reports of significant, original and timely research reflecting progress in metallurgy, materials science and engineering, including materials physics, physical metallurgy, and process metallurgy.
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