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.
Highlights
A new monolayer Group III–V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications
While the inter-coupling of the electronic parameters has made the optimization of thermoelectric performance a great challenge, early studies suggest that lowering the dimension of materials appears to be an effective approach[6,7,8,9]
In order to extract the thermal conductivity in two-dimensional materials, extensive e fforts[18,19] have been devoted to the development of 3ω method, Raman spectroscopy method and so on
Summary
A new monolayer Group III–V material, two-dimensional boron phosphide (BP), has shown great potential for energy storage and energy conversion applications. The thermoelectric performance of a material can be characterized by a dimensionless figure of merit: S2σ T. where S is the Seebeck coefficient, σ is the electronic conductivity, kel and kla are the thermal conductivities contributed by electrons and phonons, respectively. A new monolayer Group III–V material, two-dimensional boron phosphide (BP), with good thermodynamic stability, wide bandgap and ultra-high carrier m obility[29,30], has shown great potential for energy storage and energy conversion applications. Apart from constructing van der Waals heterojunction, surface functionalization is another effective method to modulate the thermal and electronic transport properties in low-dimensional materials. Little research has been done on the thermoelectric properties of two-dimensional BP, and the effect of functionalization has been little discussed
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