# Engineering the electronic properties of MoTe2 via defect control

https://mdr.nims.go.jp/datasets/33ac66d3-ff85-4aa0-81fc-8ca9ab5753c3

## File

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## Id

33ac66d3-ff85-4aa0-81fc-8ca9ab5753c3

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-19T06:16:59.039649Z

## Updated at

2025-07-16T07:14:08.699353Z

## Published at

2024-08-27T07:30:38.671518Z

## Doi

https://doi.org/10.48505/nims.4698

## First published url

https://doi.org/10.1080/14686996.2024.2388502

## Date published

2024-12-31

## Recorded date published

2024-12-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Engineering the electronic properties of MoTe2 via defect control
  title_type: original
  lang: en

## Description

- description: The remarkable electronic properties of monolayer MoTe2 make it a very
    adaptable material for use in optoelectronic and nano electronic applications.
    MoTe2 growth often exhibits intrinsic defects, which significantly influence the
    material’s characteristics. In this work, we conducted a thorough investigation
    of the electronic characteristics of intrinsic defects, including point defects,
    in monolayer MoTe2 using first-principles calculations based on density functional
    theory (DFT). Our findings indicate that the presence of point defects leads to
    the formation of n-type properties as the Fermi level situates above the conduction
    band. Our first-principal density functional theory calculation revealed an appearance
    of donor level in the band gap close to the conduction band in MoTe2. Our study
    signifies that the formation energy of a vacancy in a Te atom is lower than that
    of both a vacancy in a Mo atom and two vacancies in Te atom. This suggests that
    during the synthesis process, it is more probable for Te atom vacancies to be
    created. A defect in the pristine monolayer of MoTe2 leads to a slight decrease
    in the band gap, causing a transition from a direct band gap semiconductor to
    an indirect band gap semiconductor. The results of our study indicate that the
    presence of vacancy defects may modify the electronic properties of monolayer
    MoTe2, suggesting its potential as a new platform for electronic applications.
    Hence, our analysis offers significant theoretical backing for defect engineering
    in MoTe2 monolayers and other 2D materials, a critical aspect in the advancement
    of nanoscale devices with the desired functionality.
  description_type: abstract
  lang: en

## Creator

- name: Celal Yelgel
  role: author
- name: Övgü C. Yelgel
  role: author
  organization: The Computational Modelling Laboratory, Recep Tayyip Erdogan University,

## Contact agent



## Publisher

organization: Taylor & Francis

## Managing organization



## Keyword

- subject: Transition metal dichalcogenides
  schema: not_defined
- subject: DFT
  schema: not_defined
- subject: MoTe2
  schema: not_defined
- subject: defect control
  schema: not_defined
- subject: electronic properties
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Science and Technology of Advanced Materials
  issn: '14686996'
  volume: '25'
  article_number: '2388502'

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## Measurement method



## Specimen



## Chemical composition



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## Fileset

- id: ee52f21f-4ce6-4a08-b512-dbf943f29c0b
  filename: Engineering the electronic properties of MoTe2 via defect control.pdf
  content_type: application/pdf
  size: 3636121
  md5: 16c29570367131c36e3033fd80d8b35b

## Thumbnail

fileset_id: ee52f21f-4ce6-4a08-b512-dbf943f29c0b
filename: Engineering the electronic properties of MoTe2 via defect control.pdf