Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P6XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations
Vo T. T. Vi,
Bui D. Hoi,
Cuong Q. Nguyen
et al.
Abstract:Recently, by forming a P‐rich P–S system, the P3S monolayer has been predicted to have good resistance to air oxidation, large band gap, high absorption, and superior mobility. Inheriting this prediction, a series of ternary Janus P6XY (X/Y = S, Se, and Te; X ≠ Y) monolayers based on P3X nanosheet are designed and studied. The structures of P6XY monolayers are confirmed to be stable based on the evaluation of calculated results for phonon spectra, ab initio molecular dynamic simulations. It is also found that … Show more
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