Atomistic Simulation Study of Impacts of Surface Carrier Scatterings on Carrier Transport in Pt Nanosheets
Atomistic Simulation Study of Impacts of Surface Carrier Scatterings on Carrier Transport in Pt Nanosheets
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表面载流子散射对 Pt 纳米片载流子输运影响的原子模拟研究
DOI：
10.1109/led.2021.3077466
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发表时间：
2021
影响因子：
4.9
通讯作者：
Uchida Ken
中科院分区：
文献类型：
--
作者：
Tanaka Takahisa;Kato Taro;Yajima Takeaki;Uchida Ken
纳米电子学的发展离不开对金属纳米结构中载流子输运的理解。特别是，铂纳米结构已被深入研究，以实现基于吸附物诱导的表面电子散射的气体传感器。传统上，在金属纳米结构表面的电子散射已经由单个镜面反射参数唯象地描述。在这项工作中，表面电子散射进行了定量研究，通过分子动力学模拟，密度泛函非平衡绿色的功能计算。虽然提取的镜面反射参数定性地同意经验处理的扩散散射在O-覆盖的Pt表面和镜面散射在H-覆盖的Pt表面，我们的原子计算揭示了电阻率的增加，由于薄Pt（111）纳米片上的H吸附。
The understanding of carrier transport in metal nanostructures is indispensable for the development of nanoelectronics. In particular, Pt nanostructures have been intensively studied to realize gas sensors based on adsorbate-induced surface electron scattering. Conventionally, electron scattering at the surface of metal nanostructures has been phenomenologically described by a single specularity parameter. In this work, surface electron scattering was quantitatively studied through molecular dynamics simulations, followed by density functional nonequilibrium Green's function calculations. Although the extracted specularity parameters qualitatively agreed with empirically treated diffusive scattering at the O-covered Pt surface and specular scattering at the H-covered Pt surface, our atomistic calculation revealed an increase in resistivity owing to H adsorption on thin Pt(111) nanosheets.