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Thermoelectric transports in pristine and functionalized boron phosphide monolayers.

ABSTRACT: Recently, a new monolayer Group III-V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications. We study the thermoelectric properties of BP monolayer as well as the effect of functionalization by first-principles calculation and Boltzmann transport theory. Combined with a moderate bandgap of 0.90 eV and ultra-high carrier mobility, a large ZT value of 0.255 at 300 K is predicted for two-dimensional BP. While the drastically reduced thermal conductivity in hydrogenated and fluorinated BP is favored for thermoelectric conversion, the decreased carrier mobility has limited the improvement of thermoelectric figure of merit.

SUBMITTER: Li MS

PROVIDER: S-EPMC8113530 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Thermoelectric transports in pristine and functionalized boron phosphide monolayers.

Li Min-Shan MS Mo Dong-Chuan DC Lyu Shu-Shen SS

Scientific reports 20210511 1

Recently, a new monolayer Group III-V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications. We study the thermoelectric properties of BP monolayer as well as the effect of functionalization by first-principles calculation and Boltzmann transport theory. Combined with a moderate bandgap of 0.90 eV and ultra-high carrier mobility, a large ZT value of 0.255 at 300 K is predicted for two-dimensional BP. While the drastically ...[more]

PMID: 33976318

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