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Title: Ab Initio Study of Metal Substituted Monolayer MoS2
Authors: Chattopadhyay, Kalyan Kumar
Basak, Anirban
Keywords: Materials Science and Nanotechnology
Issue Date: 2013
Abstract: In this work, the author presents a comprehensive and comparative study of substitutional doping of metal atoms such as Al, Ga, In and Mg at Mo site of 1HMoS2 using density functional theory (DFT). Doping energetics suggests Mg doping to be the most favorable, whereas at maximum, a net spin polarization of 18.640% is obtained for the Ga doped configuration. Net spin polarizations of 16.597% and 14.136% were also observed for Al and In doped systems respectively, however it is observed that Mg doping does not incorporate any magnetic properties to 1H-MoS2. A comparative study of CO molecule adsorption response of both pristine and metal doped 1H- MoS2 is also presented in this work. In particular, In doped 1H-MoS2 system is found to be most favorable for CO adsorption both in C pointing downward and O pointing downward configurations. Also, favorable values of CO adsorption energies are obtained for all configurations except Mg doped 1H-MoS2 at C pointing downward configuration, indicating metal doped 1H-MoS2 can be deployed as a viable solution for CO storage and sensing.
Description: Full Text
Appears in Collections:Material Science & Technology - Master's Degree Theses

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