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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

Zhou, Mei, Duan, Wenhui, Chen, Ying and Du, Aijun 2015, Single layer lead iodide : computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling, Nanoscale, vol. 7, no. 37, pp. 15168-15174, doi: 10.1039/c5nr04431f.

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Title Single layer lead iodide : computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling
Author(s) Zhou, Mei
Duan, Wenhui
Chen, Ying
Du, Aijun
Journal name Nanoscale
Volume number 7
Issue number 37
Start page 15168
End page 15174
Total pages 7
Publisher Royal Society of Chemistry
Place of publication Cambridge, Eng.
Publication date 2015-10
ISSN 2040-3364
2040-3372
Summary 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.
Language eng
DOI 10.1039/c5nr04431f
Field of Research 100708 Nanomaterials
10 Technology
02 Physical Sciences
03 Chemical Sciences
Socio Economic Objective 970110 Expanding Knowledge in Technology
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID 130102311
ARC DP
Copyright notice ©2015, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30078646

Document type: Journal Article
Collection: Institute for Frontier Materials
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