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Title: MoS{sub 2} on an amorphous HfO{sub 2} surface: An ab initio investigation

Abstract

The energetic stability, electronic and structural properties of MoS{sub 2} adsorbed on an amorphous a-HfO{sub 2} surface (MoS{sub 2}/HfO{sub 2}) are examined through ab initio theoretical investigations. Our total energy results indicate that the formation of MoS{sub 2}/HfO{sub 2} is an exothermic process with an adsorption energy of 34 meV/Å{sup 2}, which means that it is more stable than similar systems like graphene/HfO{sub 2} and MoS{sub 2}/SiO{sub 2}. There are no chemical bonds at the MoS{sub 2}-HfO{sub 2} interface. Upon formation of MoS{sub 2}/HfO{sub 2}, the electronic charge distribution is mostly localized at the interface region with no net charge transfer between the adsorbed MoS{sub 2} sheet and –HfO{sub 2} surface. However, the MoS{sub 2} sheet becomes n-type doped when there are oxygen vacancies in the HfO{sub 2} surface. Further investigation of the electronic distribution reveals that there are no electron- and hole-rich regions (electron-hole puddles) on the MoS{sub 2} sheet, which makes this system promising for use in high-speed nanoelectronic devices.

Authors:
 [1]; ;  [2];  [3]
  1. Departamento de Física, Universidade Federal do Espírito Santo, Vitória, Brazil and Departamento de Ciências Exatas, Universidade Federal Fluminense, Volta Redonda, Rio de Janerio (Brazil)
  2. Instituto de Física, Universidade Federal de Uberlândia, Uberlândia, Minas Gerais (Brazil)
  3. Instituto de Física, Universidade Federal Fluminense, Niterói, Rio de Janerio (Brazil)
Publication Date:
OSTI Identifier:
22410219
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; AMORPHOUS STATE; CHARGE DISTRIBUTION; CHEMICAL BONDS; DOPED MATERIALS; ELECTRONS; GRAPHENE; HAFNIUM OXIDES; HOLES; INTERFACES; MOLYBDENUM SULFIDES; OXYGEN; SILICON OXIDES; SURFACES; VACANCIES

Citation Formats

Scopel, W. L., E-mail: wlscopel@if.uff.br, Miwa, R. H., E-mail: hiroki@infis.ufu.br, Schmidt, T. M., E-mail: tome@infis.ufu.br, and Venezuela, P., E-mail: vene@if.uff.br. MoS{sub 2} on an amorphous HfO{sub 2} surface: An ab initio investigation. United States: N. p., 2015. Web. doi:10.1063/1.4921058.
Scopel, W. L., E-mail: wlscopel@if.uff.br, Miwa, R. H., E-mail: hiroki@infis.ufu.br, Schmidt, T. M., E-mail: tome@infis.ufu.br, & Venezuela, P., E-mail: vene@if.uff.br. MoS{sub 2} on an amorphous HfO{sub 2} surface: An ab initio investigation. United States. doi:10.1063/1.4921058.
Scopel, W. L., E-mail: wlscopel@if.uff.br, Miwa, R. H., E-mail: hiroki@infis.ufu.br, Schmidt, T. M., E-mail: tome@infis.ufu.br, and Venezuela, P., E-mail: vene@if.uff.br. Thu . "MoS{sub 2} on an amorphous HfO{sub 2} surface: An ab initio investigation". United States. doi:10.1063/1.4921058.
@article{osti_22410219,
title = {MoS{sub 2} on an amorphous HfO{sub 2} surface: An ab initio investigation},
author = {Scopel, W. L., E-mail: wlscopel@if.uff.br and Miwa, R. H., E-mail: hiroki@infis.ufu.br and Schmidt, T. M., E-mail: tome@infis.ufu.br and Venezuela, P., E-mail: vene@if.uff.br},
abstractNote = {The energetic stability, electronic and structural properties of MoS{sub 2} adsorbed on an amorphous a-HfO{sub 2} surface (MoS{sub 2}/HfO{sub 2}) are examined through ab initio theoretical investigations. Our total energy results indicate that the formation of MoS{sub 2}/HfO{sub 2} is an exothermic process with an adsorption energy of 34 meV/Å{sup 2}, which means that it is more stable than similar systems like graphene/HfO{sub 2} and MoS{sub 2}/SiO{sub 2}. There are no chemical bonds at the MoS{sub 2}-HfO{sub 2} interface. Upon formation of MoS{sub 2}/HfO{sub 2}, the electronic charge distribution is mostly localized at the interface region with no net charge transfer between the adsorbed MoS{sub 2} sheet and –HfO{sub 2} surface. However, the MoS{sub 2} sheet becomes n-type doped when there are oxygen vacancies in the HfO{sub 2} surface. Further investigation of the electronic distribution reveals that there are no electron- and hole-rich regions (electron-hole puddles) on the MoS{sub 2} sheet, which makes this system promising for use in high-speed nanoelectronic devices.},
doi = {10.1063/1.4921058},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 19,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}