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Anisotropic thermoelectric behavior in armchair and zigzag mono- and fewlayer MoS2 in thermoelectric generator applications.

ABSTRACT: In this work, we have studied thermoelectric properties of monolayer and fewlayer MoS2 in both armchair and zigzag orientations. Density functional theory (DFT) using non-equilibrium Green's function (NEGF) method has been implemented to calculate the transmission spectra of mono- and fewlayer MoS2 in armchair and zigzag directions. Phonon transmission spectra are calculated based on parameterization of Stillinger-Weber potential. Thermoelectric figure of merit, ZT, is calculated using these electronic and phonon transmission spectra. In general, a thermoelectric generator is composed of thermocouples made of both n-type and p-type legs. Based on our calculations, monolayer MoS2 in armchair orientation is found to have the highest ZT value for both p-type and n-type legs compared to all other armchair and zigzag structures. We have proposed a thermoelectric generator based on monolayer MoS2 in armchair orientation. Moreover, we have studied the effect of various dopant species on thermoelectric current of our proposed generator. Further, we have compared output current of our proposed generator with those of Silicon thin films. Results indicate that thermoelectric current of MoS2 armchair monolayer is several orders of magnitude higher than that of Silicon thin films.

SUBMITTER: Arab A

PROVIDER: S-EPMC4558597 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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Project description:Wearable electronics play a crucial role in advancing the rapid development of artificial intelligence, and as an attractive future vision, all-in-one wearable microsystems integrating powering, sensing, actuating and other functional components on a single chip have become an appealing tendency. Herein, we propose a wearable thermoelectric generator (ThEG) with a novel double-chain configuration to simultaneously realize sustainable energy harvesting and multi-functional sensing. In contrast to traditional single-chain ThEGs with the sole function of thermal energy harvesting, each individual chain of the developed double-chain thermoelectric generator (DC-ThEG) can be utilized to scavenge heat energy, and moreover, the combination of the two chains can be employed as functional sensing electrodes at the same time. The mature mass-fabrication technology of screen printing was successfully introduced to print n-type and p-type thermoelectric inks atop a polymeric substrate to form thermocouples to construct two independent chains, which makes this DC-ThEG flexible, high-performance and cost-efficient. The emerging material of silk fibroin was employed to cover the gap of the fabricated two chains to serve as a functional layer for sensing the existence of liquid water molecules in the air and the temperature. The powering and sensing functions of the developed DC-ThEG and their interactions were systematically studied via experimental measurements, which proved the DC-ThEG to be a robust multi-functional power source with a 151 mV open-circuit voltage. In addition, it was successfully demonstrated that this DC-ThEG can convert heat energy to achieve a 3.3 V output, matching common power demands of wearable electronics, and harvest biothermal energy to drive commercial electronics (i.e., a calculator). The integration approach of powering and multi-functional sensing based on this new double-chain configuration might open a new chapter in advanced thermoelectric generators, especially in the applications of all-in-one self-powered microsystems.

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Anisotropic thermoelectric behavior in armchair and zigzag mono- and fewlayer MoS2 in thermoelectric generator applications.

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