ECCS-CDS&E: Predictive modeling of atomically thin multifunctional semiconductors

原子薄的二维材料在新型电子和光电子器件方面具有广阔的应用前景。大多数关于二维材料的工作都集中在石墨烯和过渡金属二卤化物上。这项工作的重点是含有孤对电子的元素的材料，如硒化锡，它以层状结构结晶，同时显示出许多有趣的功能特性。该项目将使用最先进的预测材料模拟算法来揭示这些新型二维材料的基本材料物理和功能特性，并确定电子和光电子器件应用的潜在候选者。拟议的工作还包括开发和应用创新的模拟算法和高性能计算工具，用于新材料和器件的高保真预测建模，以推进当前电子技术的前沿。该项目还将推进对研究生和本科生在材料物理、电子和光电设备、计算技术和高性能计算方面的教育、培训和指导。拟议的工作还将产生开放源码的计算机代码，这些代码将与教育和研究机构共享。研究结果将纳入本科课程，并通过外展演示向公众传播。拟议研究的目标是了解和预测独立和衬底原子沉积的薄层状半导体材料的结构和功能特性(结构、热力学、能带结构、振动特性、电子和热传输、光学响应、应变效应、能带排列)，并基于密度泛函理论和相关方法进行预测计算。要探索的材料包括SnSe和GeSE，它们含有带有孤对电子的阳离子。这些材料以层状结构结晶，并显示出一系列独特的功能特性，如各向异性自旋输运和在可见光范围内异常强的光吸收。遗传算法将被应用于识别同时表现出多种功能的新材料，用于新型电子、自旋电子和光电子设备应用。该研究项目的发现有望推动新型电子和光电设备的开发和制造，这些设备的功能受到当前材料可获得性的限制。

Atomically thin two-dimensional materials are promising for novel electronic and optoelectronic device applications. Most work on two-dimensional materials focuses on graphene and transition metal dichalcogenides. This work focuses on materials that contain elements with lone-pair electrons such as tin selenide, which crystallize in layered structures and simultaneously display many interesting functional properties. The project will use state-of-the-art predictive materials simulation algorithms to uncover the fundamental materials physics and functional properties of these novel two-dimensional materials and identify promising candidates for electronic and optoelectronic device applications. The proposed work also involves the development and application of innovative simulation algorithms and high-performance computing tools for the high-fidelity predictive modeling of novel materials and devices in order to advance the current frontiers in electronics. This project will also advance the education, training, and mentoring of graduate and undergraduate students in materials physics, electronic and optoelectronic devices, computational techniques, and high-performance computing. The proposed work also will produce open-source computer codes that will be shared with the educational and research communities. The research findings will be incorporated in the undergraduate curriculum and communicated to the general public through outreach presentations.The goal of the proposed research is to understand and predict the structural and functional properties (structure, thermodynamics, band structure, vibrational properties, electronic and thermal transport, optical response, strain effects, band alignments) of freestanding and substrate-deposited atomically thin layered semiconducting materials with predictive calculations based on density functional theory and related methods. Materials to explore include SnSe and GeSe, which contain cations with lone-pair electrons. These materials crystallize in layered structures and display an array of unique functional properties, such as anisotropic spin transport and unusually strong optical absorbance in the visible range. A genetic algorithm will be applied to identify promising new materials that simultaneously exhibit multiple functionalities for novel electronic, spintronic, and optoelectronic device applications. The findings of the research project are expected to advance the development and manufacturing of novel electronic and optoelectronic devices with functionalities that are limited by current materials availability.