Pd2Se3 monolayer: a novel two-dimensional material with excellent electronic, transport, and optical properties

Two-dimensional (2D) crystals of atomic thickness with a band gap in the range of 0.3–1.5 eV, which corresponds to the solar spectrum range from mid-infrared to near-infrared and matches that of commercial silicon and III–V semiconductor materials, are highly sought for future electronic and optoelectronic technologies. In this study, by means of comprehensive density functional theory computations, we demonstrated that the recently synthesized 2D Pd2Se3 monolayer is a promising candidate. According to our computational results, Pd2Se3 monolayer is a semiconducting material with a moderate band gap of 0.45 eV and its carrier mobility (178.02 cm2 V−1 s−1) is comparable to that of the MoS2 monolayer. In particular, Pd2Se3 monolayer exhibits novel anisotropic transport properties and has a rather good current–voltage character. Moreover, Pd2Se3 monolayer shows a very pronounced optical absorption that covers almost the entire solar spectrum. With these excellent properties, Pd2Se3 monolayer would have wide applications in electronic and optoelectronic devices.