GaO(100)/金属界面肖特基势垒的第一性原理研究。

First principles study of Schottky barriers at GaO(100)/metal interfaces.

作者信息

Xu Ran, Lin Na, Jia Zhitai, Liu Yueyang, Wang Haoyuan, Yu Yifei, Zhao Xian

机构信息

State Key Lab of Crystal Materials, Shandong University 250100 Jinan P. R. China

State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences 100083 Beijing P. R. China

出版信息

RSC Adv. 2020 Apr 14;10(25):14746-14752. doi: 10.1039/c9ra09521g. eCollection 2020 Apr 8.

DOI:10.1039/c9ra09521g

PMID:35497154

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9052123/

Abstract

A low Schottky barrier height (SBH) of metal-semiconductor contact is essential for achieving high performance electronic devices. Based on first principles calculations, we have comprehensively investigated the interfacial properties of β-GaO (100) with different metals including Mg, Ni, Cu, Pd and Pt. SBHs have been calculated layered partial density of states (PDOS) and validated by visual wavefunctions. The results surprisingly show that Mg contact possesses the lowest SBH of 0.23 eV, while other SBHs range from 1.06 eV for Ni, 1.17 eV for Pd and 1.27 eV for Cu to 1.39 eV for Pt. This shows that SBHs of β-GaO are not fully dependent on metal work functions due to a Fermi level pinning effect. The tunneling barrier was also calculated electrostatic potential with a 72.85% tunneling probability of the Mg/GaO interface. The present study will provide an insight into characteristics of GaO/metal interfaces and give guidance for metal choice for GaO electronic devices.

摘要

金属-半导体接触的低肖特基势垒高度（SBH）对于实现高性能电子器件至关重要。基于第一性原理计算，我们全面研究了β-GaO(100)与包括Mg、Ni、Cu、Pd和Pt在内的不同金属的界面特性。通过分层态密度（PDOS）计算了肖特基势垒高度，并通过可视化波函数进行了验证。结果令人惊讶地表明，Mg接触具有最低的肖特基势垒高度，为0.23 eV，而其他肖特基势垒高度范围从Ni的1.06 eV、Pd的1.17 eV、Cu的1.27 eV到Pt的1.39 eV。这表明由于费米能级钉扎效应，β-GaO的肖特基势垒高度并不完全依赖于金属功函数。还通过静电势计算了隧穿势垒，Mg/GaO界面的隧穿概率为72.85%。本研究将深入了解GaO/金属界面的特性，并为GaO电子器件的金属选择提供指导。