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研究领域工程学材料工程复合半导体
高通量计算的高性能光电子化物晶体的坚固设计

高通量计算的高性能光电子化物晶体的坚固设计

Yu Gan ¹, Naihua Miao ^1,2, Penghua Lan ¹, Jian Zhou ¹, Stephen R Elliott ^1,2,3,4, Zhimei Sun ^1,2

Yu Gan ¹, Naihua Miao ^1,2, Penghua Lan ¹

¹School of Materials Science and Engineering, Beihang University, Beijing 100191, China.
²Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, China.
³Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K.
⁴Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, U.K.

⁰School of Materials Science and Engineering, Beihang University, Beijing 100191, China.

Journal of the American Chemical Society +

|

2022年三月3日

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在PubMed上查看摘要

概括

此摘要是机器生成的。

研究人员利用群理论和计算开发了一种新策略, 发现了新的晶体半导体. 这种方法确定了93种具有高效光电子应用潜力的新化合物,包括太阳能电池.

科学领域

材料科学
固态物理
计算化学

背景情况

高性能功能材料对于科学和技术进步至关重要.
开发新材料仍然是现代研究的一个重大挑战.

研究的目的

为新型晶体固体提出一个强大的设计策略.
使用理论和计算方法识别新的光电子半导体.

主要方法

使用集团理论分类和高通量计算来设计材料.
进行了理论组分析和组合工程,建立了21060个三元基化合物的数据库.
基于协调,稳定性和电子结构的选化合物.

主要成果

确定了97种候选半导体,其中包括93种新化合物.
预计22个稳定的晶体具有超过30%的光伏转换效率.
这些新材料具有最佳的电子性能和卓越的光学吸收性.

结论

提出的设计策略成功地确定了有前途的新型光电子半导体.
发现的化物晶体是光电子应用的优秀候选.
这种方法为发现未知的高性能功能材料提供了可行的途径.

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