Effect of SrO termination on electron transport of MoS2/SrTiO3 heterostructure: A DFT approach

Amreen Bano, N. K. Gaur

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


In the present density functional theory based study, we have investigated the interfacial electronic properties and adsorption curve along with chemical bonding with interface of MoS2/SrO. Our calculations indicates that the electronic properties are highly interface dependent as the heterostructure (HS) shows metallic behavior in MoS2/SrO interface. The equilibrium interlayer distance deq between MoS2 and SrTiO3 (STO) is found within 2.62 to 2.67. From our adsorption curve analysis, we have found that MoS2 is chemisorbed over STO substrate. Chemical bonds at the interface shows ionic bonding in MoS2/SrO interface. A unique behavior of cubic confined MoS2 monolayer is also observed in our investigation i.e. an indirect band gap of ∼1.63 eV is found. This behavior may lead to fabricate and investigate Si in the form of hexagonal honeycomb like monolayer which could present a direct band gap. Conclusively we can use the above investigated HS in metallic applications.

Original languageEnglish
Pages (from-to)1403-1408
Number of pages6
JournalApplied Surface Science
StatePublished - 1 Sep 2019
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2019 Elsevier B.V.


The present study has been funded by University Grants Commission (UGC) by providing Maulana Azad National Fellowship (Award Letter No. F1-17.1/2015-16/MANF-2015-17-MAD-48759). The authors highly acknowledge University Grants Commission (UGC) for providing financial support to the presented reaserch work via Manulana Azad National Fellowship (MANF). We would also like to thank Indian Institute of Science Education and Reaserch (IISER), Bhopal for providing High Performance Computing facility to execute the calculations. The authors are grateful to Dr. Tulika Maitra, Indian Institute of Technology (IIT) Roorkee, for the fruitful discussions throughout the work.

FundersFunder number
University Grants CommissionF1-17.1/2015-16/MANF-2015-17-MAD-48759


    • 2D materials
    • Ab-initio study
    • Dichalcogenides
    • Heterostructures
    • Oxide perovskite


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