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Issue 92, 2016, Issue in Progress
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Single layer PbI2: hydrogenation-driven reconstructions

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By performing density functional theory-based calculations, we investigate how a hydrogen atom interacts with the surfaces of monolayer PbI2 and how one- and two-side hydrogenation modifies its structural, electronic, and magnetic properties. Firstly, it was shown that the T-phase of single layer PbI2 is energetically more favorable than the H-phase. It is found that hydrogenation of its surfaces is possible through the adsorption of hydrogen on the iodine sites. While H atoms do not form a particular bonding-type at low concentration, by increasing the number of hydrogenated I-sites well-ordered hydrogen patterns are formed on the PbI2 matrix. In addition, we found that for one-side hydrogenation, the structure forms a (2 × 1) Jahn–Teller type distorted structure and the bandgap is dramatically reduced compared to hydrogen-free single layer PbI2. Moreover, in the case of full hydrogenation, the structure also possesses another (2 × 2) reconstruction with a reduction in the bandgap. The easily tunable electronic and structural properties of single layer PbI2 controlled by hydrogenation reveal its potential uses in nanoscale semiconducting device applications.

Graphical abstract: Single layer PbI2: hydrogenation-driven reconstructions

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Article information

09 Jun 2016
01 Sep 2016
First published
20 Sep 2016

RSC Adv., 2016,6, 89708-89714
Article type

Single layer PbI2: hydrogenation-driven reconstructions

C. Bacaksiz and H. Sahin, RSC Adv., 2016, 6, 89708
DOI: 10.1039/C6RA15020A

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