Ab Initio Self-Trapped Excitons,Physical Review Letters

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Ab Initio Self-Trapped Excitons
Physical Review Letters ( IF 8.1 ) Pub Date : 2024-07-26 , DOI: 10.1103/physrevlett.133.046903
Yunfei Bai _{1,

2} , Yaxian Wang ₁ , Sheng Meng _{1,

2,

3}

Affiliation

We propose a new formalism and an effective computational framework to study self-trapped excitons (STEs) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation theory, we are able to obtain the mode- and momentum-resolved exciton-phonon coupling matrix element in a perturbative scheme and explicitly solve the real space localization of the electron (hole), as well as the lattice distortion. Further, this method allows us to compute the STE potential energy surface and evaluate the STE formation energy and Stokes shift. We demonstrate our approach using two-dimensional magnetic semiconductor chromium trihalides and a wide-gap insulator BeO, the latter of which features dark excitons, and make predictions of their Stokes shift and coherent phonon generation which we hope will spark future experiments such as photoluminescence and transient absorption studies.

中文翻译：

从头算自陷激子

我们提出了一种新的形式主义和有效的计算框架，用于从第一原理研究绝缘体和半导体中的自陷激子（STE）。利用多体Bethe-Salpeter方程结合微扰理论，我们能够在微扰格式中获得模式和动量分辨的激子-声子耦合矩阵元，并显式地求解电子（空穴）的实空间局域化，以及晶格畸变。此外，该方法允许我们计算 STE 势能面并评估 STE 形成能和斯托克斯位移。我们使用二维磁性半导体三卤化铬和宽禁带绝缘体 BeO（后者具有暗激子）展示了我们的方法，并预测了它们的斯托克斯位移和相干声子的产生，我们希望这将激发未来的实验，例如光致发光和瞬态吸收研究。

更新日期：2024-07-26

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