Mechanical, magnetic and electronic properties of 2D MSX (M = Ti, V, Co and Ni, X = Br and I)

Abstract

Recently, two-dimensional (2D) metal sulfide halides have attracted much attention due to their unique magnetic and electronic properties. In this work, we design a family of 2D MSX (M =...

Two-dimensional Janus pentagonal MSeTe (M = Ni, Pd, Pt): promising water-splitting photocatalysts and optoelectronic materials

“…64 The calculated U eff parameters are 6.16 eV for Ni, 1.96 eV for Pd and 2.01 eV for Pt, which agree well with former research. 61,65–67 The projector augmented wave (PAW) 68,69 pseudopotentials with the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) 70,71 were used. The Heyd–Scuseria–Ernzerhof (HSE06) 72 hybrid functional was used for the calculation of the energy band to obtain the accurate band structure of materials and spin–orbit coupling (SOC) 73 was also considered because of the heavy element in the compound.…”