Publication
Title
Single layer : hydrogenation-driven reconstructions
Author
Abstract
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 x 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 x 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.
Language
English
Source (journal)
RSC advances
Publication
2016
ISSN
2046-2069
Volume/pages
6 :92 (2016) , p. 89708-89714
ISI
000384441200091
Full text (Publisher's DOI)
UAntwerpen
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 05.11.2018
Last edited 07.10.2021