<abstract xmlns="http://www.w3.org/1999/xhtml"><p>In this paper, we performed a first principle study for new half-Heusler LiSrX(X= N, P, and As) working with WIEN2k code in the frame work of the density functional theory, and the Boltzmann theory. We estimated the exchange-correlation potential by the generalized gradient approximation (GGA). Energetically, the three compounds show a high stability in structure type2, we notice that the lattice constant increased while bulk modulus decreased in replacing the ions of size increasing. Based on our calculations, LiSrN, LiSrP, and LiSrAs compounds are mechanically stable, and show semiconductor nature with indirect band gaps of 1.21, 1.75 for LiSrN and LiSrAs, and direct band gap of 1.94 eV for LiSrP. The thermoelectric properties are calculated for LiSrX (X=N, P, and As) and they found a high power factor for the p-type doping concentration.</p></abstract>

In this paper, we performed a first principle study for new half-Heusler LiSrX(X= N, P, and As) working with WIEN2k code in the frame work of the density functional theory, and the Boltzmann theory. We estimated the exchange-correlation potential by the generalized gradient approximation (GGA). Energetically, the three compounds show a high stability in structure type2, we notice that the lattice constant increased while bulk modulus decreased in replacing the ions of size increasing. Based on our calculations, LiSrN, LiSrP, and LiSrAs compounds are mechanically stable, and show semiconductor nature with indirect band gaps of 1.21, 1.75 for LiSrN and LiSrAs, and direct band gap of 1.94 eV for LiSrP. The thermoelectric properties are calculated for LiSrX (X=N, P, and As) and they found a high power factor for the p-type doping concentration.

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

Condensed Matter and sustainable development Laboratory (LMCDD)

“Gh.Asachi” Technical University Iasi

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

In this paper, we performed a first principle study for new half-Heusler LiSrX(X= N, P, and As) working with WIEN2k code in the frame work of the density...

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

Pubblicato online: 21 gen 2020

Pagine: 44 - 55

Ricevuto: 18 nov 2019

Accettato: 31 dic 2019

DOI: https://doi.org/10.2478/awutp-2019-0004

Parole chiave
Li-based half-Heusler compounds, DFT, Thermoelectric properties

© 2019 Y. Benazouzi et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

Pubblicato online: 21 gen 2020

Pagine: 44 - 55

Ricevuto: 18 nov 2019

Accettato: 31 dic 2019

DOI: https://doi.org/10.2478/awutp-2019-0004

Parole chiaveLi-based half-Heusler compounds, DFT, Thermoelectric properties

© 2019 Y. Benazouzi et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Parole chiave
Li-based half-Heusler compounds, DFT, Thermoelectric properties