Controlling the stability and the electronic structure of transition metal dichalcogenide single layer under chemical doping |
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| Authors: | M Debbichi L Debbichi S Lebègue |
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| Institution: | 1. Laboratoire de la matière condensée et nanosciences, Département de Physique, Faculté des Sciences de Monastir, 5019 Monastir, Tunisia;2. College of Sciences and Arts in Oqlatu''s Al-Soqoor, Qassim University, Al-Qassim, Saudi Arabia;3. Graduate School of Energy, Environment, Water, and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 305-701, Republic of Korea;4. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France |
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| Abstract: | By means of ab initio calculation based on density-functional theory (DFT), we have investigated the electronic and optical properties of single layer MoSe2 under chemical doping by various groups, such as ?H, ?OH, ?NH2 and ?CH3. This work is generalized for all polymorph 1H, 1T, 1T′ and the new investigated phase 1T″. We found that all those functional groups (FG) bonded covalently to the chalcogen atom (Se). The evaluation of adsorption energy shows that the hydrogen atom binds more strongly than other functional groups in particular with the T phase. Furthermore, the attachment of functional groups to T-MoSe2 leads to dramatic changes to the structure stability and the optoelectronic properties of the material by tuning its band gap from metallic to a semiconductor. Also, we found that the band gap is strongly depending on the type and the densities of dopants. |
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| Keywords: | Corresponding author Density-functional theory Band gap 2D material Semiconductor |
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