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Molecular Adsorption of NH(3)and NO(2)on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study

Authors
Raya, Shimeles ShumiAnsari, Abu SaadShong, Bonggeun
Issue Date
Jun-2020
Publisher
MDPI
Keywords
transition metal dichalcogenide; TMDC; molecular adsorption; charge transfer; band gap
Citation
NANOMATERIALS, v.10, no.6, pp.1 - 16
Journal Title
NANOMATERIALS
Volume
10
Number
6
Start Page
1
End Page
16
URI
https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/11683
DOI
10.3390/nano10061215
ISSN
2079-4991
Abstract
Due to their atomic thicknesses and semiconducting properties, two-dimensional transition metal dichalcogenides (TMDCs) are gaining increasing research interest. Among them, Hf- and Zr-based TMDCs demonstrate the unique advantage that their oxides (HfO(2)and ZrO2) are excellent dielectric materials. One possible method to precisely tune the material properties of two-dimensional atomically thin nanomaterials is to adsorb molecules on their surfaces as non-bonded dopants. In the present work, the molecular adsorption of NO(2)and NH(3)on the two-dimensional trigonal prismatic (1H) and octahedral (1T) phases of Hf and Zr dichalcogenides (S, Se, Te) is studied using dispersion-corrected periodic density functional theory (DFT) calculations. The adsorption configuration, energy, and charge-transfer properties during molecular adsorption are investigated. In addition, the effects of the molecular dopants (NH(3)and NO2) on the electronic structure of the materials are studied. It was observed that the adsorbed NH(3)donates electrons to the conduction band of the Hf (Zr) dichalcogenides, while NO(2)receives electrons from the valance band. Furthermore, the NO(2)dopant affects than NH(3)significantly. The resulting band structure of the molecularly doped Zr and Hf dichalcogenides are modulated by the molecular adsorbates. This study explores, not only the properties of the two-dimensional 1H and 1T phases of Hf and Zr dichalcogenides (S, Se, Te), but also tunes their electronic properties by adsorbing non-bonded dopants.
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