High thermoelectric figure of merit for GeS/phosphorene 2D heterostructures: A first-principles study

Marjaoui A, Ait tamerd M, Zanouni M, El Kasmi A, Assebban M, Diani M (2022)

Publication Type: Journal article

Publication year: 2022

Journal

Materials Science and Engineering B-Advanced Functional Solid-State Materials Elsevier

Book Volume: 281

Article Number: 115737

DOI: 10.1016/j.mseb.2022.115737

Abstract

2D materials, such as graphene, transition metal dichalcogenides, and black phosphorus (i.e., phosphorene), have attracted wide interest as efficient thermoelectric materials. Herein, we propose GeS/phosphorene (GeS/BP) heterostructure as a promising high-performance thermoelectric material. We have investigated the electronic structure and the thermoelectrical properties of the GeS/BP 2D system using first-principles calculations combined with the semi-classical Boltzmann transport theory. We have also addressed the effect of temperature and chemical potential on its transport properties. Our calculations revealed a high thermoelectrical figure of merit (ZT) of 2.53 for the GeS/BP system. Interestingly, ultrahigh room temperature ZT values amounting to 14.01 and 33.39 could be attained through p-type doping of the GeS/BP heterostructures. We ascribe the remarkably high ZT to the increase of the Seebeck coefficient in the system and the enhanced charge density redistribution at the GeS/BP interface. These findings highlight a promising strategy to achieve high-performance thermoelectric materials through nanostructuring of 2D materials.

Authors with CRIS profile

M'hamed Assebban Lehrstuhl für Organische Chemie II

Involved external institutions

Université Abdelmalek Essaâdi / جامعة عبد المالك السعدي MA Morocco (MA) Mohammed V University (UMVA) / جامعة محمد الخامس‎ MA Morocco (MA)

How to cite

APA:

Marjaoui, A., Ait tamerd, M., Zanouni, M., El Kasmi, A., Assebban, M., & Diani, M. (2022). High thermoelectric figure of merit for GeS/phosphorene 2D heterostructures: A first-principles study. Materials Science and Engineering B-Advanced Functional Solid-State Materials, 281. https://dx.doi.org/10.1016/j.mseb.2022.115737

MLA:

Marjaoui, Adil, et al. "High thermoelectric figure of merit for GeS/phosphorene 2D heterostructures: A first-principles study." Materials Science and Engineering B-Advanced Functional Solid-State Materials 281 (2022).

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