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High Resolution Image Download MS PowerPoint Slide In this work, first-principles density-functional theory and the Bethe-Salpeter equation (BSE) together with tight-binding-based maximally localized Wannier functions (MLWF-TB) have been used to investigate the structural, electronic, and optical properties of two-dimensional (2D) metal triphosphides (XP 3, X = Ga, Ge, As; In, Sn, Sb; Tl, Pb, and Bi). A noticeable feature is the appearance of flat and semiflat bands associated mainly with phosphorus atoms. Furthermore, molecular dynamics simulations show that these structures show a strong bond distortion at room temperatures, revealing the need for other stabilization mechanisms. Finally, we show that monolayered XP 3 exhibits optical absorption with a strong excitonic effect, which makes these 2D materials promising candidates for future applications in electronic and photovoltaic devices.
Araújo et al. (Thu,) studied this question.