Structural, electronic, and transport properties of CuI surfaces and heterostructures fromfirst principles

在第二个资助期，我们计划对涉及CuI的CuI表面和异质结构的第一性原理计算做出贡献。我们的研究将基于先前和新涉及的实验项目的结果，以及迄今为止主要关注体CuI的理论项目P04。特别是，我们将研究清洁和污染的CuI表面的结构，电子和输运性质，以及不同取向的CuI晶粒，CuI/金属和CuI/半导体界面之间的各种异质结构。我们将陪同实验组寻找基于CuI的工作装置。

In the second funding period we plan to contribute with first-principles calculations of CuI surfaces and heterostructures involving CuI. Our investigations will be based on previous and new results of the involved experimental projects, as well as the theoretical project P04 which mainly focused on bulk CuI so far. In particular, we will study the structural, electronic, and transport properties of clean and contaminated CuI surfaces, as well as of various heterostructures between differently oriented CuI grains, CuI/metal and CuI/semiconductor interfaces. We will accompany the experimental groups in their search for working devices based on CuI.