Trung Pham D, Tong Hien D
Yersin University 27 Ton That Tung, Ward 8 Dalat City Lam Dong Province Vietnam
Faculty of Engineering, Vietnamese-German University Binh Duong Vietnam
RSC Adv. 2024 May 17;14(23):15979-15986. doi: 10.1039/d4ra00949e. eCollection 2024 May 15.
The discovery of new 2D materials with superior properties motivates scientists to make breakthroughs in various applications. In this study, using calculations based on density functional theory (DFT), we have comprehensively investigated the geometrical characteristics and stability of GaGeX monolayers (X = S, Se, or Te), determining their electronic and transport properties, and some essential optical and photocatalytic properties. AIMD simulations show that these materials are highly structurally and thermodynamically stable. Notably, the GaGeSe monolayer is a semiconductor with a band gap of 1.9 eV and has a high photon absorption coefficient of up to 1.1 × 10 cm in the visible region. The calculated solar-to-hydrogen conversion efficiency of the GaGeSe monolayer is 11.33%, which is relatively high compared to some published 2D materials. Furthermore, the electronic conductivity of the GaGeSe monolayer is 790.65 cm V s. Our findings suggest that the GaGeSe monolayer is a new promising catalyst for the solar water-splitting reaction to give hydrogen and a potential new 2D material for electrical devices with high electron mobility.
具有优异性能的新型二维材料的发现促使科学家们在各种应用中取得突破。在本研究中，我们基于密度泛函理论（DFT）计算，全面研究了GaGeX单层（X = S、Se或Te）的几何特征和稳定性，确定了它们的电子和输运性质以及一些基本的光学和光催化性质。AIMD模拟表明，这些材料在结构和热力学上高度稳定。值得注意的是，GaGeSe单层是一种带隙为1.9 eV的半导体，在可见光区域具有高达1.1×10 cm的高光子吸收系数。计算得到的GaGeSe单层的太阳能到氢能转换效率为11.33%，与一些已发表的二维材料相比相对较高。此外，GaGeSe单层的电子电导率为790.65 cm V s。我们的研究结果表明，GaGeSe单层是一种用于太阳能水分解反应制氢的新型有前景的催化剂，也是一种具有高电子迁移率的电气设备潜在的新型二维材料。
