Rational Design of High-performance Semiconductors based on Inorganic Perovskites Containing Bismuth

基于含铋无机钙钛矿的高性能半导体的合理设计

• 批准号: 1806147
• 负责人: Rohan Mishra
• 金额: $ 48万
• 依托单位: Washington University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-07-01 至 2023-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1806147&HistoricalAwards=false
• 关键词: Rational; Design; performance; Semiconductors; based

NON-TECHNICAL DESCRIPTION: The development of high-performance oxide semiconductors with desired electronic structure has direct implications on many energy-related applications including photovoltaics, high-power electronics, and photocatalysis. This project employs an integrated theoretical and experimental approach to rapidly discover new high-performance semiconductors based on perovskite-framework oxides and oxynitrides containing bismuth. This family of promising compounds represents a vast composition space that remains largely unexplored. The project combines first-principles quantum-mechanical calculations with materials informatics to rapidly predict promising new semiconductors. Advanced synthesis and characterization techniques are used to optimize the microstructure and improve the performance of these semiconductors. Education and outreach components of the project focus on preparing both graduate and undergraduate students for the workforce needed to realize advanced energy technologies. The project leverages a co-advised doctoral program, the McDonnell Academy Global Energy and Environmental Partnership (MAGEEP), to provide graduate students with an international experience to interact with their counterparts from universities in developing countries, where energy issues play a vital role. TECHNICAL DETAILS: The project seeks to discover high-performance and defect-tolerant semiconductors that can replace unstable and toxic lead-halide perovskites in a variety of applications including in high-efficiency solar cells and photocatalysis. This is carried out by replacing the toxic lead cation in 2+ oxidation state with isoelectronic bismuth cation in 3+ oxidation state, without compromising the advantages presented by the perovskite framework. This interdisciplinary research combines first-principles density-functional theory calculations with materials informatics to accelerate the discovery of stable Bi-based perovskites with targeted band gap and electronic structure. The research employs a combination of solid-state chemistry, wet-chemistry and aerosol-based synthesis techniques to synthesize the predicted materials and control their microstructure. It uses a variety of characterization techniques including aberration-corrected scanning transmission electron microscope imaging and monochromated electron energy loss spectroscopy for atomic-scale characterization of the defects in the synthesized materials. Education aspects include training of undergraduate and graduate students including exposure to international students working on energy materials and the organization of summer workshops on nanomaterials for energy applications for K-12 teachers and students from schools in St. Louis and the surrounding region.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

非技术描述：具有所需电子结构的高性能氧化物半导体的开发对许多与能源相关的应用具有直接影响，包括光电子学、大功率电子学和MEMS。该项目采用综合的理论和实验方法，快速发现基于钙钛矿框架氧化物和含铋氮氧化物的新型高性能半导体。这个有前途的化合物家族代表了一个巨大的组成空间，在很大程度上尚未开发。该项目将第一性原理量子力学计算与材料信息学相结合，以快速预测有前途的新半导体。先进的合成和表征技术用于优化这些半导体的微结构并提高其性能。该项目的教育和外联部分侧重于培养研究生和本科生，使他们成为实现先进能源技术所需的劳动力。该项目利用共同建议的博士课程，麦克唐奈学院全球能源和环境伙伴关系（MAGEEP），为研究生提供国际经验，与来自发展中国家大学的同行互动，能源问题在发展中国家发挥着至关重要的作用。技术规格：该项目旨在发现高性能和耐缺陷的半导体，可以在各种应用中取代不稳定和有毒的铅卤化物钙钛矿，包括高效太阳能电池和半导体。这是通过用3+氧化态的等电子铋阳离子取代2+氧化态的有毒铅阳离子来进行的，而不损害钙钛矿框架所呈现的优点。这项跨学科研究将第一性原理密度泛函理论计算与材料信息学相结合，以加速发现具有目标带隙和电子结构的稳定Bi基钙钛矿。该研究采用了固态化学，湿化学和气溶胶合成技术相结合的方法来合成预测的材料并控制其微观结构。它使用了各种表征技术，包括像差校正扫描透射电子显微镜成像和单色电子能量损失谱，用于合成材料中缺陷的原子级表征。教育方面包括对本科生和研究生的培训，包括接触从事能源材料工作的国际学生，以及组织关于纳米材料在能源中的应用的夏季讲习班，该奖项反映了NSF的法定使命，并被认为是值得通过使用基金会的智力价值和更广泛的评估支持。影响审查标准。

项目成果

Anion order in oxysulfide perovskites: origins and implications

硫氧化物钙钛矿中的阴离子顺序：起源和影响

• DOI: 10.1038/s41524-020-0338-1
• 发表时间: 2020
• 期刊: npj Computational Materials
• 影响因子: 9.7
• 作者: Pilania, Ghanshyam;Ghosh, Ayana;Hartman, Steven T.;Mishra, Rohan;Stanek, Christopher R.;Uberuaga, Blas P.
• 通讯作者: Uberuaga, Blas P.

Layered electrides as fluoride intercalation anodes

作为氟化物插层阳极的层状电子化合物

• 发表时间: 2020
• 期刊: Journal of materials chemistry
• 作者: Steven T. Hartman, Rohan Mishra

Formation of Mn-rich interfacial phases in Co2FexMn1-xSi thin films

Co2FexMn1-xSi 薄膜中富锰界面相的形成

• DOI: 10.1016/j.jmmm.2024.171884
• 发表时间: 2024
• 期刊: Journal of Magnetism and Magnetic Materials
• 影响因子: 2.7
• 作者: Ming Law, Ka;Thind, Arashdeep S.;Pendharkar, Mihir;Patel, Sahil J.;Phillips, Joshua J.;Palmstrom, Chris J.;Gazquez, Jaume;Borisevich, Albina;Mishra, Rohan;Hauser, Adam J.
• 通讯作者: Hauser, Adam J.

Microstructure and properties of NbVZr refractory complex concentrated alloys

• DOI: 10.1016/j.actamat.2021.116919
• 发表时间: 2021-05
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: Mu Li;Zhaohan Zhang;A. Thind;G. Ren;Rohan Mishra;K. Flores

Atomic Structure and Electrical Activity of Grain Boundaries and Ruddlesden–Popper Faults in Cesium Lead Bromide Perovskite

• DOI: 10.1002/adma.201805047
• 发表时间: 2018-12
• 期刊: Advanced Materials
• 影响因子: 29.4
• 作者: A. Thind;G. Luo;J. Hachtel;Maria V. Morrell;S. Cho;A. Borisevich;J. Idrobo;Y. Xing;Rohan Mishra