半金属
范德瓦尔斯力
吸收(声学)
从头算
激子
堆积
半导体
带隙
材料科学
物理
凝聚态物理
光学
光电子学
量子力学
核磁共振
分子
作者
Marin Tharrault,Sabrine Ayari,Mehdi Arfaoui,Eva Desgué,Romaric Le Goff,Pascal Morfin,José M. Palomo,Michaël Rosticher,S. Jaziri,Bernard Plaçais,P. Legagneux,Francesca Carosella,Christophe Voisin,R. Ferreira,Emmanuel Baudin
标识
DOI:10.1103/physrevlett.134.066901
摘要
PtSe_{2} is a van der Waals material transitioning from an indirect band gap semiconductor to a semimetal with increasing thickness. Its absorption threshold has been conjectured to originate from interband indirect transitions. By quantitative comparison between broadband (0.8-3.0 eV) optical absorption of high-quality exfoliated crystals and DFT ab initio simulations, we prove instead that the optical absorption arises only from direct transitions. This understanding allows us to shed light on the semiconductor-to-semimetal transition in an emblematic strongly thickness-dependent 2D material, and to explore the effect of stacking and excitons on the optical absorption.
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