增强al掺杂β-Ga2O3双分子层的垂直压电性:第一性原理研究

IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
Yu-Lin Chen, Si-Lie Fu, Chun-An Wang, Jia-Yin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao, Xian-Qiu Wu
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引用次数: 0

摘要

随着电子器件对压电材料尺寸和厚度要求的提高,二维压电材料的研究变得更加重要。作为第四代半导体,β-Ga2O3因其优异的性能而备受关注。本文通过第一性原理计算研究了β-Ga2O3双分子层及其掺杂体系。采用取代掺杂诱导了原始β-Ga2O3双分子层的压电效应。我们选择了三种过渡金属元素(即Cu、Al和In)作为掺杂剂,发现alv掺杂的β-Ga2O3双分子层在这些材料中表现出最好的稳定性。与已发表的β-Ga2O3单层结构相比,掺入Al元素后,双层结构的柔韧性优于单层结构。更重要的是,双层的面外压电系数d31 (\(-\) 5.55 pm/V)比单层的面外压电系数d31 (\(-\) 2.55 pm/V)大2倍。这些数值与传统块状材料(如GaN (3.1 pm/V)和α-石英(2.3 pm/V))相当。我们的工作提供了一种新的二维材料,使掺杂β-Ga2O3双分子层在能量收集器和压电传感器中的各种应用前景广阔。图形摘要
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Enhancing vertical piezoelectricity in Al-doped β-Ga2O3 bilayer: a first-principles study

With increased requirements of electronic devices for the size and the thickness of piezoelectric materials, the research of two-dimensional (2D) piezoelectric materials becomes more significant. As a fourth-generation semiconductor, β-Ga2O3 has attracted much attention owing to its superior properties. In this work, β-Ga2O3 bilayer and its doped systems were investigated through first-principles calculations. The piezoelectric effect of pristine β-Ga2O3 bilayer is induced by substitutional doping. We choose three transition metal elements (i.e., Cu, Al, and In) as dopants and find that AlIV-doped β-Ga2O3 bilayer exhibits the best stability among these studied materials. Compared with published study on β-Ga2O3 monolayer, the flexibility of bilayer structure is better than the monolayer one when doping with Al element. More importantly, the out-of-plane piezoelectric coefficient d31 of bilayer (\(-\) 5.55 pm/V) is twice larger than that of monolayer (\(-\) 2.55 pm/V). These values are comparable with those of conventional bulk materials, like GaN (3.1 pm/V) and α-quartz (2.3 pm/V). Our works offer a novel two-dimensional material, making doped β-Ga2O3 bilayer promising for various applications in energy collectors and piezoelectric sensors.

Graphical Abstract

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来源期刊
The European Physical Journal B
The European Physical Journal B 物理-物理:凝聚态物理
CiteScore
2.80
自引率
6.20%
发文量
184
审稿时长
5.1 months
期刊介绍: Solid State and Materials; Mesoscopic and Nanoscale Systems; Computational Methods; Statistical and Nonlinear Physics
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