Abstract
The transition metal dichalcogenide (MX2, where M=Mo, W and X=S, Se, Te) monolayers are of high interest for semiconducting applications at the nanoscale level; this interest is due to both their direct band gaps and high charge mobilities. In this regard, an in-depth understating of the related Schottky barrier heights, associated with the incorporation of MX2 sheets into novel low-dimensional metal-semiconductor junctions, is of crucial importance. Herein, we generate and provide analysis of the Schottky barrier heights behavior to account for the metal-induced gap states concept as its explanation. In particular, the present investigations concentrate on the estimation of the charge neutrality levels directly by employing the primary theoretical model, i.e., the cell-averaged Green's function formalism combined with the complex band structure technique. The results presented herein place charge neutrality levels in the vicinity of the midgap; this is in agreement with previous reports and analogous to the behavior of three-dimensional semiconductors. The calculated canonical Schottky barrier heights are also found to be in agreement with other computational and experimental values in cases where the difference between electronegativities of the semiconductor and metal contact is small. Moreover, the influence of the spin-orbit effects is herein considered and supports that Schottky barrier heights have metal-induced gap state-derived character, regardless whether spin-orbit coupling interactions are considered. The results presented within this report constitute a direct and vital verification of the importance of metal-induced gap states in explaining the behavior of observed Schottky barrier heights at MX2-metal junctions.
| Original language | English |
|---|---|
| Article number | 195315 |
| Journal | Physical Review B |
| Volume | 97 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 30 May 2018 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Cite this
Canonical Schottky barrier heights of transition metal dichalcogenide monolayers in contact with a metal. / Szczȩśniak, Dominik; Hoehn, Ross; Kais, Sabre.
In: Physical Review B, Vol. 97, No. 19, 195315, 30.05.2018.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Canonical Schottky barrier heights of transition metal dichalcogenide monolayers in contact with a metal
AU - Szczȩśniak, Dominik
AU - Hoehn, Ross
AU - Kais, Sabre
PY - 2018/5/30
Y1 - 2018/5/30
N2 - The transition metal dichalcogenide (MX2, where M=Mo, W and X=S, Se, Te) monolayers are of high interest for semiconducting applications at the nanoscale level; this interest is due to both their direct band gaps and high charge mobilities. In this regard, an in-depth understating of the related Schottky barrier heights, associated with the incorporation of MX2 sheets into novel low-dimensional metal-semiconductor junctions, is of crucial importance. Herein, we generate and provide analysis of the Schottky barrier heights behavior to account for the metal-induced gap states concept as its explanation. In particular, the present investigations concentrate on the estimation of the charge neutrality levels directly by employing the primary theoretical model, i.e., the cell-averaged Green's function formalism combined with the complex band structure technique. The results presented herein place charge neutrality levels in the vicinity of the midgap; this is in agreement with previous reports and analogous to the behavior of three-dimensional semiconductors. The calculated canonical Schottky barrier heights are also found to be in agreement with other computational and experimental values in cases where the difference between electronegativities of the semiconductor and metal contact is small. Moreover, the influence of the spin-orbit effects is herein considered and supports that Schottky barrier heights have metal-induced gap state-derived character, regardless whether spin-orbit coupling interactions are considered. The results presented within this report constitute a direct and vital verification of the importance of metal-induced gap states in explaining the behavior of observed Schottky barrier heights at MX2-metal junctions.
AB - The transition metal dichalcogenide (MX2, where M=Mo, W and X=S, Se, Te) monolayers are of high interest for semiconducting applications at the nanoscale level; this interest is due to both their direct band gaps and high charge mobilities. In this regard, an in-depth understating of the related Schottky barrier heights, associated with the incorporation of MX2 sheets into novel low-dimensional metal-semiconductor junctions, is of crucial importance. Herein, we generate and provide analysis of the Schottky barrier heights behavior to account for the metal-induced gap states concept as its explanation. In particular, the present investigations concentrate on the estimation of the charge neutrality levels directly by employing the primary theoretical model, i.e., the cell-averaged Green's function formalism combined with the complex band structure technique. The results presented herein place charge neutrality levels in the vicinity of the midgap; this is in agreement with previous reports and analogous to the behavior of three-dimensional semiconductors. The calculated canonical Schottky barrier heights are also found to be in agreement with other computational and experimental values in cases where the difference between electronegativities of the semiconductor and metal contact is small. Moreover, the influence of the spin-orbit effects is herein considered and supports that Schottky barrier heights have metal-induced gap state-derived character, regardless whether spin-orbit coupling interactions are considered. The results presented within this report constitute a direct and vital verification of the importance of metal-induced gap states in explaining the behavior of observed Schottky barrier heights at MX2-metal junctions.
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U2 - 10.1103/PhysRevB.97.195315
DO - 10.1103/PhysRevB.97.195315
M3 - Article
VL - 97
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 19
M1 - 195315
ER -