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Density Functional Theory Calculatio...

Timilsena, Shishir,

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Density Functional Theory Calculations on Electronic and Optical Properties of MOS2/Metal Heterojunction, MOS2/Graphene/Metal Vertical Heterostructure Interfaces and Sulfur Vacancies on MOS2/Au /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Density Functional Theory Calculations on Electronic and Optical Properties of MOS2/Metal Heterojunction, MOS2/Graphene/Metal Vertical Heterostructure Interfaces and Sulfur Vacancies on MOS2/Au // Shishir Timilsena.
作者:	Timilsena, Shishir,
面頁冊數:	1 electronic resource (68 pages)
附註:	Source: Masters Abstracts International, Volume: 86-04.
Contained By:	Masters Abstracts International86-04.
標題:	Physics. -
電子資源:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30993206
ISBN:	9798384477495

Density Functional Theory Calculations on Electronic and Optical Properties of MOS2/Metal Heterojunction, MOS2/Graphene/Metal Vertical Heterostructure Interfaces and Sulfur Vacancies on MOS2/Au /
Timilsena, Shishir,

Density Functional Theory Calculations on Electronic and Optical Properties of MOS2/Metal Heterojunction, MOS2/Graphene/Metal Vertical Heterostructure Interfaces and Sulfur Vacancies on MOS2/Au /Shishir Timilsena. - 1 electronic resource (68 pages)

Source: Masters Abstracts International, Volume: 86-04.

In this study, we conducted a comprehensive investigation on computational simulations and analyses of heterostructures formed by two-dimensional (2D) molybdenum disulfide (MoS2) and graphene (Gr) on various metal coated substrates, including gold (Au), copper (Cu), nickel (Ni), and platinum (Pt). The frequency-dependent dielectric function (ɛ(ω)), refractive index (n), and reflectivity (R) are determined using light polarization parallel and perpendicular to the c axis of the 2D layers.Our findings reveal that MoS2/Au, MoS2/Cu, and MoS2/Pt heterostructures exhibit a direct bandgap at the K-point of the Brillouin zone, whereas their corresponding MoS2/MoS2/Metal structures present an indirect bandgap. The reduced interlayer spacing in MoS2/MoS2/Ni enhances electronic coupling between MoS2 layers and the Ni substrate, significantly altering the band structure through energy level shifts and band alignment changes.A Dirac point at the Fermi level is revealed by the band structure study of MoS2/Gr/Au and MoS2/Gr/Cu, suggesting that these heterostructures have only minor alterations brought about by interactions. By comparison, the MoS2/Gr/Pt and MoS2/Gr/Ni systems show a modest band gap of 0.15 eV and 0.16 eV, respectively, along with a slight displacement of the Dirac point toward the conduction band. The observed shift and the corresponding band gaps indicate a more robust connection between the metallic substrates (Ni and Pt) and graphene, which could potentially modify the heterostructures' electrical characteristics.Flat bands are observed on sulfur vacancies in MoS2/Au structures. The optical properties exhibit peaks in the infrared and visible regions, decreasing towards the ultraviolet region. Similar optical behavior is noted for the parallel components of the electric field in all three cases of sulfur vacancy on MoS2/Au. In the low energy range (0−5.5 eV), the dielectric function exhibits anisotropic behavior for both the real and imaginary parts for almost all the structures; in the upper range (> 5.5 eV), it exhibits isotropic behavior.In all configurations, there is a small electron transfer per atom from graphene to Au and MoS2, reinforcing graphene's p-type semiconductor characteristics in the heterostructures and heterointerfaces. Similarly, charge transfer from Metals to MoS2 confirms MoS2 as an n-type semiconductor. Among the configurations studied, MoS2/Gr/Pt exhibits the highest work function, correlating with the lowest electrical conductivity.Hence, this work intends to investigate the heterostructures' distinctive physical property features with wide-ranging applications in optoelectronics, integrated nano photonics, electro catalytic and photo-electrochemical energy generation.

English

ISBN: 9798384477495Subjects--Topical Terms:

516296
Physics.
Subjects--Index Terms:

Molybdenum disulfide

Density Functional Theory Calculations on Electronic and Optical Properties of MOS2/Metal Heterojunction, MOS2/Graphene/Metal Vertical Heterostructure Interfaces and Sulfur Vacancies on MOS2/Au /
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520 $a In this study, we conducted a comprehensive investigation on computational simulations and analyses of heterostructures formed by two-dimensional (2D) molybdenum disulfide (MoS2) and graphene (Gr) on various metal coated substrates, including gold (Au), copper (Cu), nickel (Ni), and platinum (Pt). The frequency-dependent dielectric function (ɛ(ω)), refractive index (n), and reflectivity (R) are determined using light polarization parallel and perpendicular to the c axis of the 2D layers.Our findings reveal that MoS2/Au, MoS2/Cu, and MoS2/Pt heterostructures exhibit a direct bandgap at the K-point of the Brillouin zone, whereas their corresponding MoS2/MoS2/Metal structures present an indirect bandgap. The reduced interlayer spacing in MoS2/MoS2/Ni enhances electronic coupling between MoS2 layers and the Ni substrate, significantly altering the band structure through energy level shifts and band alignment changes.A Dirac point at the Fermi level is revealed by the band structure study of MoS2/Gr/Au and MoS2/Gr/Cu, suggesting that these heterostructures have only minor alterations brought about by interactions. By comparison, the MoS2/Gr/Pt and MoS2/Gr/Ni systems show a modest band gap of 0.15 eV and 0.16 eV, respectively, along with a slight displacement of the Dirac point toward the conduction band. The observed shift and the corresponding band gaps indicate a more robust connection between the metallic substrates (Ni and Pt) and graphene, which could potentially modify the heterostructures' electrical characteristics.Flat bands are observed on sulfur vacancies in MoS2/Au structures. The optical properties exhibit peaks in the infrared and visible regions, decreasing towards the ultraviolet region. Similar optical behavior is noted for the parallel components of the electric field in all three cases of sulfur vacancy on MoS2/Au. In the low energy range (0−5.5 eV), the dielectric function exhibits anisotropic behavior for both the real and imaginary parts for almost all the structures; in the upper range (> 5.5 eV), it exhibits isotropic behavior.In all configurations, there is a small electron transfer per atom from graphene to Au and MoS2, reinforcing graphene's p-type semiconductor characteristics in the heterostructures and heterointerfaces. Similarly, charge transfer from Metals to MoS2 confirms MoS2 as an n-type semiconductor. Among the configurations studied, MoS2/Gr/Pt exhibits the highest work function, correlating with the lowest electrical conductivity.Hence, this work intends to investigate the heterostructures' distinctive physical property features with wide-ranging applications in optoelectronics, integrated nano photonics, electro catalytic and photo-electrochemical energy generation.
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650 4 $a Theoretical physics. $3 2144760
650 4 $a Optics. $3 517925
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653 $a Molybdenum disulfide
653 $a Graphene
653 $a Optical properties
653 $a Metal heterojunction
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690 $a 0753
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710 2 $a The University of Texas Rio Grande Valley. $b Department of Physics. $e degree granting institution. $3 3822530
720 1 $a Dimakis, Nicholas $e degree supervisor.
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