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Fig. 2 Simulations of possible doping positions and band structures.
Simulations of possible doping positions and band structures. Side (A) and top (B) views of α, β, and γ doping positions for the proposed carbon species: C, CH, and CH2. (C and D) Band structure and DOS of (C) WS2 with 2.67 at % monovacancies and (D) CH-doped WS2 with the dopant at the β position. In the DOS, the p orbitals of the carbon atom and the tungsten atom, the d orbital of the tungsten atom, and total DOS are illustrated in different colors. Fu Zhang et al. Sci Adv 2019;5:eaav5003 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).
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