Studies of electronic excitations in functionalized semiconductor materials

这个项目继续发展计算方法来研究半导体纳米结构中的电子激发。全原子模拟将研究超快量子动力学现象和相干控制的光致电子激发在TiO 2，SnO 2和ZnO表面与分子吸附功能化的太阳能转换。这些项目包括电子-空穴对分离和复合途径的表征、激光操纵电子激发的光激发方法、光致电子动力学和捕获机制，以及将拟议的研究与少数民族学生的外展教育计划相结合，并与南美洲的研究小组合作。这些研究的量子电子弛豫，控制和整流的界面电子转移的功能化半导体联合收割机完全原子模型结合严格的计算方法的基础上大规模从头算分子动力学和非平衡绿色？广泛的影响：半导体纳米结构中的量子动力学研究将影响分子电子学、光光学器件、成像和存储单元以及基于具有常见光致电子激发的半导体材料的光致发光、电化学和人工光合作用的广泛应用。拟议的研究计划与科学，技术和研究学者（STARS）计划的整合自然会扩大代表性不足的少数民族在物理科学中的参与。通过拟议的Wiki界面传播研究成果将使整个科学界受益，促进成果、软件开发和教学材料在公共领域的快速交流和传播。

This project continues the development of computational methods to study electronic excitations in semiconductor nanostructures. Fully atomistic simulations will investigate ultrafast quantum dynamical phenomena and coherent control of photoinduced electronic excitations in TiO2, SnO2 and ZnO surfaces functionalized with molecular adsorbates for solar energy conversion. The projects include the characterization of electron-hole pair separation and recombination pathways, photoexcitation methods for laser manipulation of electronic excitations, photoinduced electronic dynamics and trapping mechanisms, and the integration of the proposed research with an outreach educational program for minority students and collaborations with research groups in South America.Intellectual Merit: These studies of quantum electronic relaxation, control and rectification of interfacial electron transfer in fully atomistic models of functionalized semiconductors combine rigorous computational approaches based on large-scale ab initio molecular dynamics and nonequilibrium Green?s function (NEGF) methods as well as direct comparisons with a wide range of experiments.Broad Impact: Studies of quantum dynamics in semiconductor nanostructures will impact a wide range of applications in molecular electronics, photooptic devices, imaging and memory units, as well as photocatalysis, electrochemistry and artificial photosynthesis based on semiconductor materials with common photoinduced electronic excitations. The integration of the proposed research program with the Science, Technology and Research Scholars (STARS) program will naturally broaden the participation of underrepresented minorities in the physical sciences. Dissemination of research findings through the proposed Wiki interface will benefit the whole scientific community, facilitating the rapid exchange and distribution of results, software developments and pedagogical materials in the public domain.