Advanced Computations with Experimental Validation to Accurately Describe Interface-Related Phenomena in Semiconductor Technologies

该奖项是作为2021财年数学和物理科学上升博士后研究奖学金（MPS-Ascend）的一部分。每项研究金在一名赞助科学家的指导下，支助在一个东道机构进行的数学和物理科学研究和培训项目，包括应用于其他学科。Anthony Nicholson博士的奖学金支持他的研究项目“先进的计算与实验验证，以准确描述半导体技术中的接口相关现象”。该奖学金的主办机构是国家可再生能源实验室（NREL），赞助科学家是Stephan拉尼博士。Nicholson博士正在利用第一性原理计算方法和密度泛函理论（DFT）研究受各种电子缺陷影响的薄膜光伏（PV）器件界面的原子尺度结构和电子特性。Nicholson博士的研究工作与提高薄膜碲化镉光伏组件的效率有关，该光伏技术占美国所有公用事业规模光伏装置的近40%。NREL的拟议奖学金包括将最先进的、高保真的基于第一性原理的计算与实验验证相结合，以准确描述半导体界面的电子结构，同时为NREL和科罗拉多州立大学（CSU）代表性不足的少数民族的包容性努力做出贡献该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查进行评估，被认为值得支持的搜索.

This award is made as part of the FY 2021 Mathematical and Physical Sciences Ascending Postdoctoral Research Fellowships (MPS-Ascend). Each fellowship supports a research and training project at a host institution in the mathematical and physical sciences, including applications to other disciplines, under the mentorship of a sponsoring scientist. This fellowship to Dr. Anthony Nicholson supports his research project entitled "Advanced Computations with Experimental Validation to Accurately Describe Interface-Related Phenomena in Semiconductor Technologies". The host institution for the fellowship is the National Renewable Energy Laboratory (NREL), and the sponsoring scientist is Dr. Stephan Lany. Dr. Nicholson is utilizing first-principles computational methodology and Density Functional Theory (DFT) to investigate atomic-scale structural and electronic properties of thin-film photovoltaic (PV) device interfaces affected by various electronic defects. Dr. Nicholson’s research work is relevant to the improvement of efficiency of thin-film cadmium-telluride photovoltaic modules, a PV technology that accounts for nearly 40% of all utility-scale PV installations in the US. The proposed fellowship at NREL consists of integrating state-of-the-art, high-fidelity first-principles-based computations with experimental validation to accurately describe electronic structures at semiconductor interfaces, while contributing to inclusion efforts of underrepresented minorities at NREL and Colorado State University (CSU).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.