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Electronic and optical properties of PdSe2 from monolayer to trilayer by Xu Zhao; Qianyi Zhao; Binru Zhao; Xianqi Dai; Shuyi Wei; Yaqiang Ma is a Physics and Astronomy article available to read on EtoBox.

What is Electronic and optical properties of PdSe2 from monolayer to trilayer about?

Based on density functional theory (DFT), the electronic and optical properties of PdSe 2 from monolayer to trilayer are systematically studied. The 1.37eV indirect band gap of monolayer PdSe 2 reflects its semiconductor behavior, and the band gap tends to decrease with the increase of the number of layers. The band gap of PdSe 2 from monolayer to trilayer are basically consistent with the experimental values. The conduction band minimum (CBM) and valence band maximum (VBM) mostly come from the Pd-4d orbitals and Se-4p orbitals. Interestingly, two structures in the trilayer PdSe 2 of ABA and ABB stackings show prominent light absorption, and their maximum light absorption values occur near the energy of 10.6eV in xx direction. The positions of absorption edge appear red shift with the increase of the number of layers in all directions. Additionally, the trilayers have high refractive index and reflectivity. From monolayer to trilayer, the static refractive index n (0) increases gradually. Therefore, they may have promising applications in optical coatings and tunable optoelectronic devices.

Who reads Electronic and optical properties of PdSe2 from monolayer to trilayer?

Author

Xu Zhao; Qianyi Zhao; Binru Zhao; Xianqi Dai; Shuyi Wei; Yaqiang Ma

Publisher

Elsevier Science; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 0749-6036)

Published

2020

Language

EN

Field

Physics and Astronomy (Physical Sciences)