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Addressing the effects of gas adsorption on monolayers beyond charge population analysis:the case of WS_(2)

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摘要 The optoelectronic properties of two-dimensional(2D)materials can be significantly influenced by charge transfer resulting from surface molecular adsorption.One noteworthy example is observed in WS_(2)monolayers,where the behavior undergoes an anomalous change when exposed to air,primarily due to the adsorption of oxygen molecules.While the acceptor nature ofO_(2)is widely acknowledged as the underlying cause,the precise electron transfer mechanism remains in need of a comprehensive explanation at the atomistic level.
出处 《npj Computational Materials》 CSCD 2024年第1期2581-2590,共10页 计算材料学(英文)
基金 F.R.acknowledges financial support from“Technologically Scalable 2D Materials and Extended Operando Measurement Methodologies for Advanced Device Fabrication”2D-EMMA project-funded by European Union-Next Generation EU within the PRIN 2022 program(D.D.104-02/02/2022 Ministero dell’Universitàe della Ricerca).
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