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/

Global: Zendy Plus annual

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

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Despite ample evidence of their influences on the transport properties oftwo-dimensional solids, the interrelations of reduced symmetry, electronic andthermal transport, have rarely being discussed in the context of thermoelectricmaterials. With the motivation to design new thermoelectric materials withimproved properties, we have addressed these by performing first-principlesDensity Functional Theory based calculations in conjunction with semi-classicalBoltzmann transport theory on a number of compounds in the MXene family. Thesymmetry lowering in parent M$_{2}$CO$_{2}$ MXenes are done by replacingtransition metal $M$ on one surface, resulting in Janus compoundsMM$^{\prime}$CO$_{2}$. Our calculations show that the thermoelectricfigure-of-merit can be improved significantly by such surface engineering. Wediscuss in detail, both qualitatively and quantitatively, the origin behindhigh thermoelectric parameters for these compounds. Our in-depth analysis showsthat the modifications in the electronic band structures and degree ofanharmonicity driven by the dispersions in the bond strengths due to loweringof symmetry, an artefact of surface engineering, are the factors behind thetrends in the thermoelectric parameters of the MXenes considered. The resultsalso substantiate that the compositional flexibility offered by the MXenefamily of compounds can generate complex interplay of symmetry, electronicstructure, bond strengths and anharmonicity which can be exploited to engineerthermoelectric materials with improved properties.

Symmetry Lowering Through Surface Engineering and Improved Thermoelectric Properties in MXenes