Thirteen-band Tight-binding Model for the MoS<sub>2</sub> Monolayer

Meneghetti Junior, Luiz Antonio; Bruno-Alfonso, Alexys

doi:10.1590/1980-5373-MR-2021-0059

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Article • Mat. Res. 24 (suppl 1) • 2021 • https://doi.org/10.1590/1980-5373-MR-2021-0059 copy

Thirteen-band Tight-binding Model for the MoS₂ Monolayer

Authorship SCIMAGO INSTITUTIONS RANKINGS

A tight-binding model is fitted to density-functional calculations of the electronic structure of the MoS2 monolayer. The model involves 13 atomic orbitals per unit cell: the 4d orbitals of the molybdenum atom plus the 3s and 3p orbitals of each sulfur atom. The hopping and overlap couplings of each atom with its first nearest neighbors in each crystalline sublattice are considered. Different values are allowed for the intraplane and interplane S-S hopping integrals. A closed-form expression is given for the effective-mass tensor at stationary points. The isotropy of the valence and conduction bands near the edges of the fundamental gap is proven. The role played by the orbital overlapping as well as the crystal-field splitting of the molybdenum 4d level is discussed.

Keywords:
transition-metal dichalcogenide; electronic structure; tight-binding model; density functional theory

On-site energy (eV)	TBM-20	TBM-30	On-site energy (eV)	TBM-20	TBM-30
$E_{d 0}$	$- 0.004$	$- 0.392$	$E_{s}$	$- 10.455$	$- 11.515$
$E_{d 1}$	$0.165$	$- 1.740$	$E_{p 0}$	$- 1.966$	$- 2.031$
$E_{d 2}$	$0.100$	$- 0.536$	$E_{p 1}$	$- 2.125$	$- 2.287$

Hopping integral (eV)	TBM-20	TBM-30	Hopping integral (eV)	TBM-20	TBM-30
$V_{d d σ}$	$- 0.739$	$- 0.834$	$V_{s d σ}$	$2.405$	$- 2.015$
$V_{d d π}$	$0.716$	$0.375$	$V_{p d σ}$	$2.105$	$2.062$
$V_{d d δ}$	$- 0.065$	$0.011$	$V_{p d π}$	$- 1.014$	$- 1.097$
$V_{s s σ}$	$- 0.463$	$- 0.500$	${\bar{V}}_{s s σ}$	$- 0.733$	$- 0.892$
$V_{p p σ}$	$0.768$	$1.206$	${\bar{V}}_{p p σ}$	$1.488$	$1.945$
$V_{p p π}$	$- 0.228$	$- 0.217$	${\bar{V}}_{p p π}$	$- 0.419$	$- 0.605$
$V_{s p σ}$	$- 0.423$	$- 0.498$	${\bar{V}}_{s p σ}$	$1.451$	$- 0.585$

Overlap integral	TBM-30	Overlap integral	TBM-30
$S_{d d σ}$	$0.110$	$S_{s d σ}$	$0.023$
$S_{d d π}$	$0.011$	$S_{p d σ}$	$- 0.166$
$S_{d d δ}$	$0.031$	$S_{p d π}$	$0.104$
$S_{s s σ}$	$0.013$	$S_{p p π}$	$- 0.019$
$S_{p p σ}$	$- 0.064$	$S_{s p σ}$	$0.008$

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Thirteen-band Tight-binding Model for the MoS2 Monolayer

Thirteen-band Tight-binding Model for the MoS₂ Monolayer