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

•First-principles calculations combined with the semi-classical Boltzmann transport theory on electronic structure and thermoelectric properties of GeS/Phosphorene 2D system.•The GeS/BP system exhibit a high thermoelectrical figure of merit (ZT) of 2.53 at room temperature.•ZT values amounting to 14...

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Published in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2022-07, Vol.281, p.115737, Article 115737
Main Authors: Marjaoui, Adil, Ait tamerd, Mohamed, Zanouni, Mohamed, El Kasmi, Achraf, Assebban, Mhamed, Diani, Mustapha
Format: Article
Language:English
Subjects:
Charge density
Chemical potential
Electronic structure
Figure of merit
First principles
First-principles calculations
Germanium sulfide
GeS/phosphorene
Graphene
Heterostructure
Heterostructures
Mathematical analysis
Phosphorene
Room temperature
Seebeck effect
Temperature effects
Thermoelectric materials
Thermoelectric properties
Transition metal compounds
Transport properties
Transport theory
Two dimensional materials
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Summary:•First-principles calculations combined with the semi-classical Boltzmann transport theory on electronic structure and thermoelectric properties of GeS/Phosphorene 2D system.•The GeS/BP system exhibit a high thermoelectrical figure of merit (ZT) of 2.53 at room temperature.•ZT values amounting to 14.01 and 33.39 could be attained through p-type doping of the GeS/BP heterostructures at high temperature.•The remarkably high ZT due to the increase of the Seebeck coefficient and the enhanced charge density redistribution at the GeS/BP interface. 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.
ISSN:0921-5107
1873-4944
DOI:10.1016/j.mseb.2022.115737