The MacDiarmid Institute for Advanced Materials and Nanotechnology, The Department of Physics, The University of Auckland, Private Bag, 92019, Auckland 1142, New Zealand.
Chemphyschem. 2021 Nov 18;22(22):2362-2370. doi: 10.1002/cphc.202100267. Epub 2021 Oct 22.
Two-dimensional (2D) materials with exotic electronic, optical and mechanical properties have attracted tremendous attention in the last two decades, due to their potential applications in electronics, energy storage and conversion technologies. However, only a few dozen 2D materials have been successfully synthesized or exfoliated. Motivated by the recent discovery of 2D gallenene, we have explored new 2D allotropes of β-Ga O , an emerging wide-band gap transparent conductive oxide (TCO) with a wide range of semiconducting applications. All the possible 2D allotropes of β-Ga O with high energetic stability have been predicted using particle swarm optimization, combined with density functional theory calculations. The structural and dynamical stability of the predicted 2D allotropes has been analyzed. Although β-Ga O is not a van der Waals material, results predict that one or two allotropes of β-Ga O are stable. In addition, the accurate band structures of these 2D semiconducting oxides have been calculated using both the GGA and LDA-1/2 approach. Remarkably, monolayer Ga O (100) has a larger indirect band gap of 4 eV, demonstrating a new avenue for the discovery of 2D β-Ga O based nano-devices with enhanced electronic properties.
在过去的二十年中，具有奇特电子、光学和机械性能的二维（2D）材料由于其在电子、能量存储和转换技术中的潜在应用而引起了极大的关注。然而，只有少数几十种 2D 材料被成功合成或剥离。受 2D galllenene 最近发现的启发，我们探索了β-GaO 的新的二维同素异形体，β-GaO 是一种新兴的宽带隙透明导电氧化物（TCO），具有广泛的半导体应用。使用粒子群优化，结合密度泛函理论计算，预测了具有高能稳定性的所有可能的β-GaO 二维同素异形体。分析了预测的二维同素异形体的结构和动力学稳定性。尽管β-GaO 不是范德华材料，但结果预测β-GaO 的一个或两个同素异形体是稳定的。此外，使用 GGA 和 LDA-1/2 方法计算了这些二维半导体氧化物的精确能带结构。值得注意的是，单层 GaO（100）具有更大的间接带隙 4eV，为发现具有增强电子性能的基于二维β-GaO 的纳米器件提供了新途径。
