Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re6Se8Cl2

Author:

Shih Petra1ORCID,Berkelbach Timothy C.1ORCID

Affiliation:

1. Department of Chemistry, Columbia University , New York, New York 10027, USA

Abstract

Layered superatomic semiconductors, whose building blocks are atomically precise molecular clusters, exhibit interesting electronic and vibrational properties. In recent work [Tulyagankhodjaev et al., Science 382, 438 (2023)], transient reflection microscopy revealed quasi-ballistic exciton dynamics in Re6Se8Cl2, which was attributed to the formation of polarons due to coupling with acoustic phonons. Here, we characterize the electronic, excitonic, and phononic properties with periodic density functional theory. We further parameterize a polaron Hamiltonian with nonlocal (Su–Schrieffer–Heeger) coupling to an acoustic phonon to study the polaron ground state binding energy and dispersion relation with variational wavefunctions. We calculate a polaron binding energy of about 10 meV at room temperature, and the maximum group velocity of our polaron dispersion relation is 1.5 km/s, which is similar to the experimentally observed exciton transport velocity.

Funder

NSF MRSEC Program, Columbia University

NIH Research Facility Improvement Grant

New York State Empire State Development, Division of Science Technology and Innovation Contract

Publisher

AIP Publishing

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3