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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In the quest of new thermoelectric (TE) materials with high power factors,full-Heusler compounds having flat band are found to be promising candidates.In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJfor the band gap and SCAN to describe the electronic bands and phononproperties for TE applications. The band gaps obtained from mBJ are 0.81 eV,0.69 eV and 0.60 eV for Fe$_{2}$ScX compounds, respectively. The phonondispersion, phonon density of states (DOS) and partial DOS are calculated. Thephonon contributions to specific heat are obtained as a function of temperatureunder harmonic approximation. The electronic band structutre calculated frommBJ and SCAN functionals are qualitatively compared. The TE parameters arecalculated for both hole and electron dopings under semiclassical theory. Weuse simple, but reasonable method to estimate phonon relaxation time($\tau_{ph}$). Using the specific heat, estimated $\tau_{ph}$ and slopes (phasevelocity) of acoustic branches in the linear region, lattice thermalconductivity ($\kappa_{ph}$) at 300 K is calculated for three compounds. Theobtained values of $\kappa_{ph}$ with constant $\tau_{ph}$ are 18.2, 13.6 and10.3 $Wm^{-1}K^{-1}$, respectively. Finally, the temperature dependent figureof merit $ZT$ values are calculated for optimal carrier concentrations in thedoping range considered, to evaluate the materials for TE application. The $ZT$values for n-type Fe$_{2}$ScX, in 900-1200 K, are 0.34-0.43, 0.40-0.48 and0.45-0.52, respectively. While, the p-type Fe$_{2}$ScX have $ZT$ of 0.25-0.34,0.20-0.28 and 0.18-0.26, respectively in the same temperature range. The $ZT$values suggest that, Fe$_{2}$ScX compounds can be promising materials in hightemperature power generation application on successful synthesis and further$\kappa_{ph}$ reduction by methods like nanostructuring.

Two functionals approach in DFT for the prediction of thermoelectric properties of Fe$_{2}$ScX (X = P, As, Sb) full Heusler compounds