为了可持续能源,对二维三极素的高通量计算设计
Penghua Lan1, Naihua Miao1, Yu Gan1
1School of Materials Science and Engineering, Beihang University, Beijing 100191, China.
The journal of physical chemistry letters
|November 15, 2023
概括
研究人员发现了204种新的二维 (2D) 材料,用于电子和能源. 许多显示热电和光伏应用的优越性质,扩大了可持续能源设备的选择.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学的计算化学
背景情况:
- 二维 (2D) 材料对于先进的电子和能源设备至关重要.
- 新型二维材料的有限可用性限制了它们的广泛应用.
- 探索新的二维材料对于技术进步至关重要.
研究的目的:
- 通过计算方法发现新的二维材料.
- 研究这些新型材料的电子,热电和光电子特性.
- 为实验合成和设备应用确定有前途的候选人.
主要方法:
- 利用高吞吐量计算选了810个散装素化物ABX3结构的数据库.
- 计算了剥皮能量,以预测准备二维材料的可行性.
- 评估了电子,热电 (Seebeck系数,功率因子) 和光电子 (光伏效率) 性能.
主要成果:
- 确定了204种新的2D化合物,有可能用于实验准备.
- 96种化合物比石墨烯更容易脱皮;52种化合物比Bi2Te3.3具有更高的Seebeck系数.
- 20个化合物的功率因子在900 K时超过2 × 10^-3 Wm^-1 K^-2;6个显示理论光伏效率>30%.
结论:
- 显著扩大了已知的二维材料家族.
- 发现了具有优异热电和光电子特性的新型二维化合物.
- 这些材料为可持续能源应用提供了有前途的途径.
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