Strategies to facilitate the formation of free standing MoS2 nanolayers on SiO2 surface by atomic layer deposition: a DFT study

Research output: Contribution to journalLetterAcademicpeer-review

Abstract

In this study, we employ density functional theory calculations to investigate the very initial formation of a buffer layer during atomic layer deposition of MoS2 at the SiO2 (001) surface. In our previous study, we described that the self-limiting atomic layer deposition (ALD) reactions using Mo(NMe2)2(NtBu)2 as precursor and H2S as co-reagent terminate in the formation of a so-called building block on the SiO2 (001) surface. This building block consists of Mo which shares bonds with the surface O of SiO2 (001) at the bottom and terminal S at the top. Electronic band structure calculations indicate that the subsequently deposited buffer-layer that is composed of these building blocks has (opto)-electrical properties that are far from the ideal situation. Based on our studies, we propose alternative ALD chemistries which lead to the formation of a so-called underpinned building block. In this cluster, the Mo atoms are underpinned by S atoms, suppressing the formation of a buffer layer. This ultimately facilitates the formation of a free standing conformal 2D-MoS2 nanolayer at the interface. Through the proposed chemistries, the opto-electrical properties of the
deposited layers will be preserved.
LanguageEnglish
Article number111107
Number of pages8
JournalAPL Materials
Volume6
DOIs
StatePublished - 29 Nov 2018

Fingerprint

Atomic layer deposition
Buffer layers
Discrete Fourier transforms
Electric properties
Atoms
Band structure
Density functional theory

Cite this

@article{2a6432d0e1c1403ea511a0b418e9036f,
title = "Strategies to facilitate the formation of free standing MoS2 nanolayers on SiO2 surface by atomic layer deposition: a DFT study",
abstract = "In this study, we employ density functional theory calculations to investigate the very initial formation of a buffer layer during atomic layer deposition of MoS2 at the SiO2 (001) surface. In our previous study, we described that the self-limiting atomic layer deposition (ALD) reactions using Mo(NMe2)2(NtBu)2 as precursor and H2S as co-reagent terminate in the formation of a so-called building block on the SiO2 (001) surface. This building block consists of Mo which shares bonds with the surface O of SiO2 (001) at the bottom and terminal S at the top. Electronic band structure calculations indicate that the subsequently deposited buffer-layer that is composed of these building blocks has (opto)-electrical properties that are far from the ideal situation. Based on our studies, we propose alternative ALD chemistries which lead to the formation of a so-called underpinned building block. In this cluster, the Mo atoms are underpinned by S atoms, suppressing the formation of a buffer layer. This ultimately facilitates the formation of a free standing conformal 2D-MoS2 nanolayer at the interface. Through the proposed chemistries, the opto-electrical properties of thedeposited layers will be preserved.",
author = "M. Shirazi and W.M.M. Kessels and A.A. Bol",
year = "2018",
month = "11",
day = "29",
doi = "10.1063/1.5056213",
language = "English",
volume = "6",
journal = "APL Materials",
issn = "2166-532X",
publisher = "American Institute of Physics",

}

TY - JOUR

T1 - Strategies to facilitate the formation of free standing MoS2 nanolayers on SiO2 surface by atomic layer deposition: a DFT study

AU - Shirazi,M.

AU - Kessels,W.M.M.

AU - Bol,A.A.

PY - 2018/11/29

Y1 - 2018/11/29

N2 - In this study, we employ density functional theory calculations to investigate the very initial formation of a buffer layer during atomic layer deposition of MoS2 at the SiO2 (001) surface. In our previous study, we described that the self-limiting atomic layer deposition (ALD) reactions using Mo(NMe2)2(NtBu)2 as precursor and H2S as co-reagent terminate in the formation of a so-called building block on the SiO2 (001) surface. This building block consists of Mo which shares bonds with the surface O of SiO2 (001) at the bottom and terminal S at the top. Electronic band structure calculations indicate that the subsequently deposited buffer-layer that is composed of these building blocks has (opto)-electrical properties that are far from the ideal situation. Based on our studies, we propose alternative ALD chemistries which lead to the formation of a so-called underpinned building block. In this cluster, the Mo atoms are underpinned by S atoms, suppressing the formation of a buffer layer. This ultimately facilitates the formation of a free standing conformal 2D-MoS2 nanolayer at the interface. Through the proposed chemistries, the opto-electrical properties of thedeposited layers will be preserved.

AB - In this study, we employ density functional theory calculations to investigate the very initial formation of a buffer layer during atomic layer deposition of MoS2 at the SiO2 (001) surface. In our previous study, we described that the self-limiting atomic layer deposition (ALD) reactions using Mo(NMe2)2(NtBu)2 as precursor and H2S as co-reagent terminate in the formation of a so-called building block on the SiO2 (001) surface. This building block consists of Mo which shares bonds with the surface O of SiO2 (001) at the bottom and terminal S at the top. Electronic band structure calculations indicate that the subsequently deposited buffer-layer that is composed of these building blocks has (opto)-electrical properties that are far from the ideal situation. Based on our studies, we propose alternative ALD chemistries which lead to the formation of a so-called underpinned building block. In this cluster, the Mo atoms are underpinned by S atoms, suppressing the formation of a buffer layer. This ultimately facilitates the formation of a free standing conformal 2D-MoS2 nanolayer at the interface. Through the proposed chemistries, the opto-electrical properties of thedeposited layers will be preserved.

U2 - 10.1063/1.5056213

DO - 10.1063/1.5056213

M3 - Letter

VL - 6

JO - APL Materials

T2 - APL Materials

JF - APL Materials

SN - 2166-532X

M1 - 111107

ER -