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Strain-tunable electronic, optical and thermoelectric properties of BP monolayer investigated by FP-LAPW calculations


D. M. Hoat, Mosayeb Naseri, Nguyen T. T. Binh, Tuan V. Vu, J. F. Rivas-Silva, Mohammed M. Obeid, Gregorio H.Cocoletzi

Source title: 
Physica B: Condensed Matter, 603: 412757, 2021 (ISI)
Academic year of acceptance: 

In present work, the strain effect on the electronic, optical and thermoelectric properties of the Boron phosphide (BP) monolayer have been systematically investigated using first-principles calculations. Simulations show that the single layer at hand is a direct semiconductor possessing a K−K band gap of 0.910 eV. This parameter increases when switching the strain nature from compressive to tensile. Results indicate that the optical absorption in the visible and near ultraviolet regimes may be enhanced by the lattice compression. Finally, the thermoelectric properties are considered by determining the Seebeck coefficient, electrical conductivity, electronic thermal conductivity and dimensionless figure of merit. Compressive strains lead to the improvement of the thermoelectric performance with the figure of merit up to 0.665 at room temperature. However, chemical potential variations may favor the figure of merit increasing up to values close to unity. The findings may provide important information to estimate the prospective applicability of the BP monolayer in the optoelectronic and thermoelectric technologies.