STRUCTURAL AND ELECTRONIC PROPERTIES OF Pd AND Au MONOLAYERS ADSORBED ON MoS2: A COMPARATIVE STUDY FROM DFT CALCULATIONS

Ping Wu (), Naiqiang Yin, Wenjing Cheng and Peng Li
Additional contact information
Ping Wu: School of Physics and Electrical Information, Shangqiu Normal University, Shangqiu 476000, P. R. China
Naiqiang Yin: School of Physics and Electrical Information, Shangqiu Normal University, Shangqiu 476000, P. R. China
Wenjing Cheng: School of Physics and Electrical Information, Shangqiu Normal University, Shangqiu 476000, P. R. China
Peng Li: School of Physics and Electrical Information, Shangqiu Normal University, Shangqiu 476000, P. R. China

Surface Review and Letters (SRL), 2018, vol. 25, issue 06, 1-9

Abstract: The morphology, stability and electronic properties of Pd and Au monolayers supported by MoS2 substrate have been investigated by using the first principles calculations based on periodic density functional theory (DFT). The results demonstrated that the most stable site is top of Mo top of S (TS) for the adsorption of Pd and Au monolayers on MoS2. We found that Pd/MoS2 with lower adsorption energy of −0.54eV is energetically more stable than Au/MoS2. Due to the emergence of impurities state in the bandgap of MoS2, Pd/MoS2 and Au/MoS2 display metallic character upon coating of metal monolayers. We demonstrated that the Pd monolayer strongly hybrids with underlying Mo and S around the Fermi level, which is achieved by the intermediate Pd–S–Mo hybridized chains. On the contrary, intensity of impurities states around the fermi level is much weaker for Au/MoS2, which can be explained by weak hybridizations between sp state of Au and 4d state of nearest neighboring Mo. The calculated results demonstrated that work functions are markedly modulated to 4.99 and 6.23eV after coating of Pd and Au monolayer, respectively, which can be qualitatively explained by the fact that Pd (as accepter) received charge from the MoS2 host, while Au donated charge to the host. These findings promise potential applications in the fields of nanoelectronics in future, such as it's helpful to choose suitable electrode materials for MoS2-based nanodevices.

Keywords: Adsorption; first-principles study; charge transfer; work function (search for similar items in EconPapers)
Date: 2018
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X18501172
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:25:y:2018:i:06:n:s0218625x18501172

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X18501172

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().