English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

The structural asymmetry of two-dimensional (2D) Janus transition metaldichalcogenides (TMDs) produces internal dipole moments that result ininteresting electronic properties. These properties differ from the regular(symmetric) TMD structures that the Janus structures are derived from. In thisstudy, we, at first, examine adsorption and diffusion of a single Li atom onregular MX2and Janus MXY (M = Mo, W; XY =S, Se, Te) TMD structures at variousconcentrations using first principles calculations within density functionaltheory. To gain more physical insight and prepare for future investigations ofregular TMD and Janus materials, we applied a supervised machine learning (ML)model that uses cluster-wise linear regression to predict the adsorptionenergies of Li on top of 2D TMDs. We developed a universal representation withfew descriptors that take into account the intrinsic dipole moment and theelectronic structure of regular and Janus 2D layers, the side where theadsorption takes place and the concentration dependence of adatom doping. Thisrepresentation can easily be generalized to be used for other impurities and 2Dlayer combinations, including alloys as well. At last, we focus on analyzingthese structures as possible anodes in battery applications. We conducted Lidiffusion, open-circuit-voltage and storage capacity simulations. We reportthat Lithium atoms are found to easily migrate between transition metal (Mo, W)top sites for each considered case, and in these respects many of the examinedJanus materials are comparable or superior to graphene and to regular TMDs. Theresults imply that theexamined Janus structures should perform well aselectrodes in Li-ion batteries.

Comprehensive Study of Lithium Adsorptionand Diffusion on Janus Mo/WXY (X, Y= S,Se, Te) using First Principles and MachineLearning Approaches