Naik, Mit H and Jain, Manish (2018) Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2. In: PHYSICAL REVIEW MATERIALS, 2 (8).
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Monolayer MoS2 has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of MoS2 are important considerations in the design of such devices. We find a giant renormalization to the free-standing quasiparticle band gap in the presence of metallic substrates, in agreement with recent scanning tunneling spectroscopy and photoluminescence experiments. Our sulfur vacancy defect calculations using the density functional theory plus GW formalism, reveal two charge transition levels (CTLs) in the pristine band gap of MoS2. The (0/-1) CTL is significantly renormalized with the choice of substrate, with respect to the pristine valence band maximum (VBM). The (+1/0) level, on the other hand, is pinned 100 meV above the pristine VBM for the different substrates. This opens up a pathway to effectively engineer defect charge transition levels in two-dimensional materials through the choice of substrate.
| Item Type: | Journal Article |
|---|---|
| Publication: | PHYSICAL REVIEW MATERIALS |
| Publisher: | AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
| Additional Information: | Copy right for this article belong to AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
| Department/Centre: | Division of Physical & Mathematical Sciences > Physics |
| Date Deposited: | 29 Aug 2018 16:03 |
| Last Modified: | 29 Aug 2018 16:03 |
| URI: | http://eprints.iisc.ac.in/id/eprint/60521 |
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