First-principles investigations of structural, electronic and thermoelectric properties of Sb/Bi2Se3 van der Waals heterostructure. (May 2022)

• Record Type: Journal Article
• Authors: Ait Tamerd, Mohamed; Marjaoui, Adil; El Kasmi, Achraf; Assebban, Mhamed; Diani, Mustapha; Zanouni, Mohamed
• Is Part Of: Materials science in semiconductor processing. Volume 142(2022)
• Publication Date: 2022-05
• Subjects: Sb/Bi2Se3 -- 2D materials -- Van der waals heterostructures -- Thermoelectric properties -- First-principles calculations -- Clean energy production; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2022.106472
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: Herein, we report first-principles calculations combined with the semi-classical Boltzmann theory in order to highlight the great thermoelectric potential of Sb/Bi2 Se3 van der Waals (vdW) heterostructure. The electronic structure and thermoelectric properties of Sb and Bi2 Se3 monolayers, and Sb/Bi2 Se3 heterostructure have been investigated. The predicted results exhibited all studied materials present a semiconducting behavior, with band gaps found to be E g = 1.29, 0.85, and 0.25eV for Sb and Bi2 Se3 monolayers and Sb/Bi2 Se3 vdW heterostructure, respectively. The effect of the temperature and chemical potential on transport properties has been demonstrated. It is worth mentioning that the electronic figure of merit ( ZT e ) exhibits two peaks at room temperature, with an uttermost value of 11.22 at −0.054 Ry and 11.19 at 0.044 Ry, suggesting that a remarkable value of ZT e can be attained through n-type/p-type doping for Sb/Bi2 Se3 vdW heterostructure. Moreover, ZT e increases sharply above 400 K and reaches a value of 18.34 at 500 K for Sb/Bi2 Se3 vdW heterostructure. This finding could indicate a good future thermoelectric potential to integrate this of this Sb/Bi2 Se3 heterostructure into the application of clean electric energy production.