Doping Strategies for Monolayer MoS2 via Surface Adsorption: A Systematic Study

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• 作者：Priyank Rastogi ; Sanjay Kumar ; Somnath Bhowmick ; Amit Agarwal ; Yogesh Singh Chauhan
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：December 26, 2014
• 年：2014
• 卷：118
• 期：51
• 页码：30309-30314
• 全文大小：402K
• ISSN：1932-7455

文摘

Using density functional theory calculations, we have systematically explored the effect of surface adsorption of different atoms on the electronic properties of monolayer molybdenum disulfide (MoS₂). We have chosen a few representative members from each group in the periodic table, ranging from alkali metals (group I) to halogens (group VII), and calculated the electronic band structure of the adatom鈥揗oS₂ system for the most energetically stable location of the adatom adsorbed on MoS₂. The calculated value of charge transfer from the adsorbed adatom to MoS₂ and resultant shifting of the Fermi level to the conduction band suggest that the group I (Li, Na, K) and group II metals (Mg, Ca) are the most effective adatoms to enhance the n-type mobile carrier density in MoS₂. Our calculation is in good agreement with the experimental observation for K [Nano Lett. 2013, 13, 1991].