Atomistic theory of excited states in van-der-Waalsheterostructures: Moiré confinement, strain and electric field effects.

范德瓦尔舍结构中激发态的原子理论：莫尔限制、应变和电场效应。

• 批准号: 443406340
• 负责人: Professor Dr. Gabriel Bester
• 金额: --
• 依托单位: Institut für Physikalische Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/443406340?language=en
• 关键词: Atomistic; theory; excited; states; van

The aim of the present project is to study excited states in van-der-Waals heterostructures including Moiré confinement effects in the presence of strain and electric fields. The calculated excited states include excitons, trions, biexcitons and higher charged excitons. The underlying theory is atomistic and involves the calculations of up to 3,000 atoms at the first-principles DFT level and up to 50,000 atoms at the semi-empirical (AEP) level (AEPs were developed in the first funding period). The structural relaxation, including reconstructions, is obtained using our classical force field (developed in the first funding period). The single-particle results are subsequently used in our screened CI methodology to finally obtain the many-body excitations mentioned (excitons, trions and biexcitons). A significant part of the work is performed in collaborations with SPP priority program groups specified in one dedicated work package.

本项目的目的是研究范德华异质结构中的激发态，包括应变和电场存在下的莫尔限制效应。计算的激发态包括激子、三重子、双激子和更高电荷的激子。其基础理论是原子论的，涉及第一原理 DFT 级别最多 3,000 个原子的计算和半经验 (AEP) 级别最多 50,000 个原子的计算（AEP 是在第一个资助期开发的）。结构松弛，包括重建，是使用我们的经典力场（在第一个资助期开发的）获得的。单粒子结果随后用于我们筛选的 CI 方法中，最终获得提到的多体激发（激子、三重子和双激子）。其中很大一部分工作是与一个专门工作包中指定的 SPP 优先计划组合作完成的。