Screening of environmentally friendly quantum-nanocrystals for energy and bioimaging applications by combining experiment and theory with machine learning

通过将实验和理论与机器学习相结合，筛选用于能源和生物成像应用的环保量子纳米晶体

• 批准号: 20H02579
• 负责人: Buerkle Marius
• 金额: $ 8.49万
• 依托单位: National Institute of Advanced Industrial Science and Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2020
• 资助国家: 日本
• 起止时间: 2020-04-01 至 2025-03-31
• 项目状态: 未结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-20H02579/
• 关键词: Nanocrystals; machine learning; AI; DFT; solarcells; nanopartilces; luminasence; Machine learning; Deep learning; Materials informatiocs; bioimaging

We study the electronic, optical, magnetic and structural properties of nanoparticles. In particular we investigated the cross-over from bulk to quantum-confined nanoparticles to molecular like structures (https://www.nature.com/articles/s41598-023-31989-8). We could show that our quasi-band structure approach captures these regimes well. We were able to correctly assign "band transitions" in quantum-confined nanoparticles, which allows to, consistent with experimental data, to classify nanoparticles into direct and in-direct semiconductors. Moreover we investigated the structural properties of alloyed nanocrystals for high temperatures and we could show that they remain stable even at high temperatures, which is important for future integration into silicon-based electronics. Similarly surface functionalization remains stable even for long periods under ambient conditions.Still ongoing research studies the ultra-small silicon-tin nanoparticles with core-shell structure.

我们研究纳米粒子的电子、光学、磁性和结构特性。特别地，我们研究了从本体到量子限制纳米颗粒到分子样结构的交叉（https：//www.nature.com/articles/s41598-023-31989-8）。我们可以证明，我们的准带结构的方法捕捉这些制度很好。我们能够正确地分配“带跃迁”的量子限制的纳米粒子，这使得，与实验数据一致，将纳米粒子分为直接和间接半导体。 此外，我们研究了高温下纳米合金晶体的结构特性，我们可以证明它们即使在高温下也保持稳定，这对于未来集成到硅基电子产品中非常重要。同样，表面功能化在环境条件下长时间保持稳定。仍在进行的研究是具有核壳结构的超小硅锡纳米粒子。

项目成果

Optoelectric Properties of Doped Carbon Dot Nanostructures

掺杂碳点纳米结构的光电性能

• 发表时间: 2022
• 作者: 松山圭吾;藤村紀文;桐谷乃輔;Vladimir Svrcek
• 通讯作者: Vladimir Svrcek

(Keynote) First-Principles Study of Optical and Electronic Properties of Carbon Quantum Dots

(主题演讲)碳量子点光学和电子性质的第一性原理研究

• 发表时间: 2022
• 作者: Harry Handoko HALIM;Yoshitada MORIKAWA;Marius Buerkle
• 通讯作者: Marius Buerkle

(Invited) Electronic and Optical Properties of Quantum-Confined Nanoparticles

（特邀）量子限制纳米粒子的电子和光学性质

• 发表时间: 2021
• 期刊: ECS Transactions: Quantum Dot Science and Technology
• 作者: Y. Nakanishi;N. Kanda;Z. Liu;M. Aizaki;M. Maruyama;Y. Gao;S. Okada;and Y. Miyata;Marius Buerkle
• 通讯作者: Marius Buerkle

The importance of surface states in N-doped carbon quantum dots

• DOI: 10.1016/j.carbon.2021.06.088
• 发表时间: 2021-07-09
• 期刊: CARBON
• 影响因子: 10.9
• 作者: Dsouza, Slavia Deeksha;Buerkle, Marius;Svrcek, Vladimir
• 通讯作者: Svrcek, Vladimir

Silicon-Tin Alloyed Nanocrystals by Femtosecond Laser Plasma

飞秒激光等离子体制备硅锡合金纳米晶体

• 发表时间: 2021
• 期刊: ECS Transactions: Quantum Dot Science and Technology
• 作者: Queliconi BB;Kojima W;Kimura M;Imai K;Udagawa C;Motono C;Hirokawa T;Tashiro S;Caaveiro JMM;Tsumoto K;Yamano K;Tanaka K;Matsuda N;Vladimir Svrcek
• 通讯作者: Vladimir Svrcek