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Single layer lead iodide : computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling

journal contribution
posted on 01.10.2015, 00:00 authored by M Zhou, W Duan, Ying (Ian) ChenYing (Ian) Chen, A Du
Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices. By using density functional theory (DFT) method, here we for the first time investigate the structure, stability, electronic and optical properties of monolayer lead iodide (PbI2). The stability of PbI2 monolayer is first confirmed by phonon dispersion calculation. Compared to the calculation using generalized gradient approximation, screened hybrid functional and spin-orbit coupling effects can not only predicts an accurate bandgap (2.63 eV), but also the correct position of valence and conduction band edges. The biaxial strain can tune its bandgap size in a wide range from 1 eV to 3 eV, which can be understood by the strain induced uniformly change of electric field between Pb and I atomic layer. The calculated imaginary part of the dielectric function of 2D graphene/PbI2 van der Waals type hetero-structure shows significant red shift of absorption edge compared to that of a pure monolayer PbI2. Our findings highlight a new interesting 2D material with potential applications in nanoelectronics and optoelectronics.

History

Journal

Nanoscale

Volume

7

Issue

37

Pagination

15168 - 15174

Publisher

Royal Society of Chemistry

Location

Cambridge, Eng.

ISSN

2040-3364

eISSN

2040-3372

Language

eng

Publication classification

C Journal article; C1 Refereed article in a scholarly journal

Copyright notice

2015, Royal Society of Chemistry