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Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family.

ABSTRACT: In this paper, we have investigated the thermoelectric properties of BN-doped graphynes and compared them with respect to their pristine counterpart using first-principles calculations. The effect of temperature on the thermoelectric properties has also been explored. Pristine γ-graphyne is an intrinsic band gap semiconductor and the band gap significantly increases due to the incorporation of boron and nitrogen atoms into the system, which simultaneously results in high electrical conductivity, a large Seebeck coefficient, and low thermal conductivity. The Seebeck coefficient for all these systems is significantly higher than that of conventional thermoelectric materials, suggesting their potential in thermoelectric applications. Among all the considered systems, the "graphyne-like BN sheet" has the highest electrical conductance and lowest thermal conductance, ensuring its superiority in thermoelectric properties over the other studied systems. We find that a maximum full ZT of ∼6 at room temperature is accessible in the "graphyne-like BN sheet".

SUBMITTER: Deb J

PROVIDER: S-EPMC8358946 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family.

Deb Jyotirmoy J Mondal Rajkumar R Sarkar Utpal U Sadeghi Hatef H

ACS omega 20210728 31

In this paper, we have investigated the thermoelectric properties of BN-doped graphynes and compared them with respect to their pristine counterpart using first-principles calculations. The effect of temperature on the thermoelectric properties has also been explored. Pristine γ-graphyne is an intrinsic band gap semiconductor and the band gap significantly increases due to the incorporation of boron and nitrogen atoms into the system, which simultaneously results in high electrical conductivity, ...[more]

PMID: 34395966

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Project description:This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Agcenter, GY@Agside, GY@2Agperpendicular, GY@2Agabove, and GY@3Agcenter is accomplished using CAM-B3LYP/LANL2DZ while the CAM-B3LYP/mixed basis set is used for study of 2GY@Agcenter, 2GY@Agside, 2GY@2Agperpendicular, 2GY@2Agabove, and 2GY@3Agcenter. The effects of various graphyne surface based complexes on hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λ max), binding energy (E b), dipole moment (μ), electron density distribution map (EDDM), transition density matrix (TDM), electrostatic potential (ESP), vertical ionization energy (E VI) and electrical conductivity (σ) have been investigated. Infrared (IR), non-covalent interaction (NCI) analysis accompanied by isosurface are performed to study the vibrational frequencies and type of interaction. Doping strategies in all complexes impressively reformed charge transfer characteristics such as narrowing band gap (E g) in the range of 2.58-4.73 eV and enhanced λ max lying in the range of 368-536 nm as compared to pure GY with 5.78 eV E g and 265 nm λ max for (GY@Agcenter-GY@3Agcenter). In the case of (2GY@Agcenter-2GY@3Agcenter), when compared to 2GY with 5.58 eV E g and 275 nm absorption, maximum doping techniques have more effectively modified λ max in the region of 400-548 nm and E g, which is in the order of 2.55-4.62 eV. GY@3Agcenter and 2GY@3Agcenter reflected a noteworthy increment in linear polarizability α O (436.90 au) and (586 au) and the first hyperpolarizability β O (5048.77 au) and (17 270 au) because of their lowest excitation energy (ΔE) when studied in comparison with GY (α O = 281.54 and β O = 0.21 au) and 2GY surface (α O = 416 and β O = 0.06 au). Focusing on harmony between the tiny Ag clusters and graphyne surface as well as their influences on NLO properties, graphyne doping using its two-unit cells (2GY) is found to be expedient for the development of future nanoscale devices.

Dataset Information

Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family.

Publications

Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family.

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