Elimination of S Vacancy as the Cause for the n-Type Behavior of MoS2 from the First-Principles Perspective

The Journal of Physical Chemistry Letters
Ming-Hui ShangWeiyou Yang

Abstract

Molybdenum disulfide (2H-MoS2) based low-dimensional nanostructure materials have great potential for applications in electronic and optoelectronic devices. However, some of the properties such as the origin of the native n-type electrical conductivity (EC) observed in these materials still remain elusive. Here, the defect properties in the 2H-MoS2 bulk system are systematically investigated by first-principles calculation to address these issues. We find that the S vacancy VS with low formation energy cannot be the origin of n-type EC owing to its deep defect levels within the valence band region. All other donor defects such as antisite MoS or Mo interstitial MoI also have deep levels that can trap electrons leading to depressed EC. SMo and SI could be the origin of the p-type EC in 2H-MoS2, but the concentrations are expected to be rather low due to their high formation energies and can only be enhanced under S-rich/Mo-poor conditions. These results provide the underlying insights on the defect properties 2H-MoS2 and explain well the experimental observations.

References

May 15, 1988·Physical Review. B, Condensed Matter·S Wei, A Zunger
Feb 3, 2004·Physical Review Letters·Javier D FuhrJorge O Sofo
May 6, 2006·The Journal of Chemical Physics·J PaierJ G Angyán
Mar 17, 2010·Nano Letters·Andrea SplendianiFeng Wang
Nov 26, 2010·ACS Nano·Florian BanhartArkady V Krasheninnikov
Jan 15, 2011·Physical Review Letters·Kin Fai MakTony F Heinz
Feb 1, 2011·Nature Nanotechnology·B RadisavljevicA Kis
Jan 27, 2012·Nano Letters·Yijin ZhangYoshihiro Iwasa
Apr 3, 2012·Advanced Materials·Yi-Hsien LeeTsung-Wu Lin
Aug 7, 2012·Physical Review Letters·Hannu-Pekka KomsaArkady V Krasheninnikov
Mar 16, 2013·Journal of the American Chemical Society·Xinsheng WangLiying Jiao
May 11, 2013·Nano Letters·Wu ZhouJuan-Carlos Idrobo
Oct 24, 2013·Nature Communications·Hao QiuXinran Wang
Feb 4, 2014·ACS Nano·Stephen McDonnellChristopher L Hinkle
Jul 30, 2017·Nature Chemistry·Guoliang LiuShik Chi Edman Tsang
Mar 14, 2018·The Journal of Physical Chemistry Letters·Qiyi FangYanfeng Zhang

❮ Previous
Next ❯

Citations

Oct 1, 2020·Scientific Reports·Sergio Catalán-GómezAndrés Redondo-Cubero
Sep 22, 2020·Beilstein Journal of Nanotechnology·Jakub JadwiszczakHongzhou Zhang
Dec 4, 2019·ACS Nano·Jakub JadwiszczakHongzhou Zhang

❮ Previous
Next ❯

Related Concepts

Related Feeds

Basal Ganglia

Basal Ganglia are a group of subcortical nuclei in the brain associated with control of voluntary motor movements, procedural and habit learning, emotion, and cognition. Here is the latest research.

Related Papers

Science and Technology of Advanced Materials
Fumiyasu ObaIsao Tanaka
Journal of Physics. Condensed Matter : an Institute of Physics Journal
Péter AgostonKarsten Albe
Journal of Physics. Condensed Matter : an Institute of Physics Journal
Fumiyasu ObaIsao Tanaka
© 2022 Meta ULC. All rights reserved