Theoretical investigation of quantum capacitance in the functionalized MoS2-monolayer
Electronic Structure, ISSN: 2516-1075, Vol: 3, Issue: 2
2021
- 12Citations
- 12Captures
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Article Description
In this work, we investigated the electronic structure and the quantum capacitance of a set of functionalized MoS2 monolayers. The functionalizations have been done by using different ad-atom adsorption on MoS2 monolayer. Density functional theory calculations are performed to obtain an accurate electronic structure of ad-atom doped MoS2 monolayer with a varying degree of doping concentration. Subsequently, the quantum capacitance in each functionalized system was estimated. A marked quantum capacitance above 200 μF cm-2 has been observed. Our calculations show that the quantum capacitance of MoS2 monolayer is significantly enhanced with substitutional doping of Mo with transition metal ad-atoms. The microscopic origin of such enhancement in quantum capacitance in this system has been analyzed. Our DFT-based calculation reveals that the generation of new electronic states at the proximity of the band-edge and the shift of Fermi level caused by the ad-atom adsorption results in a very high quantum capacitance in the system.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85108009833&origin=inward; http://dx.doi.org/10.1088/2516-1075/abe4c5; https://iopscience.iop.org/article/10.1088/2516-1075/abe4c5; https://dx.doi.org/10.1088/2516-1075/abe4c5; https://validate.perfdrive.com/fb803c746e9148689b3984a31fccd902/?ssa=4e631ea4-c358-4f25-8702-f3883fe77613&ssb=42744264225&ssc=https%3A%2F%2Fiopscience.iop.org%2Farticle%2F10.1088%2F2516-1075%2Fabe4c5&ssi=6978b439-8427-49b9-8fdd-dfb6eacafb28&ssk=support@shieldsquare.com&ssm=325262771866943651771034308986209034&ssn=a64f25d1813767279cdc29e970199dbe55df17f9ea44-4e1f-4e35-b23bfa&sso=46fe415e-f9d9f87a371f5608cb0c4e4b7f72cde465a5c5fa9c698134&ssp=56965143321719369468171992970268162&ssq=31537901660284391066105699585019078695749&ssr=NTIuMy4yMTcuMjU0&sst=com.plumanalytics&ssu=&ssv=&ssw=&ssx=eyJ1em14IjoiN2Y5MDAwMWUxYTVkMGQtYjRlNi00ZTQ0LWFmYTgtNzUxMTFmZjg0ZDlmOC0xNzE5MzA1Njk5NDA1NjEwOTAzNDE4LTgyNzQ4NzhiNzYwMDc5OWIxNzcwODgiLCJfX3V6bWYiOiI3ZjYwMDBjMGI2MzM1NC00OGRkLTRjNTUtODVmZS00NzZmMjgxYzE5ZDgxNzE5MzA1Njk5NDA1NjEwOTAzNDE4LWUxNTczOWU5NDEyYWIyNjMxNzcwOTEiLCJyZCI6ImlvcC5vcmcifQ==
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