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 =...

Interlayer Regulatory Engineering of NiO2 by Introducing H+ for High-Rate Mg Ion Storage

“…When 0.625 Mg ion is inserted into NiO 2 , the Fermi level enters the conduction band and the material begins to exhibit metallic properties. For Ni­(OH) 2 , pure Ni­(OH) 2 is a semiconductor with a band gap of 0.76 eV, but with the subsequent insertion of magnesium ions, the Mg 0.125 Ni­(OH) 2 and Mg 0.25 Ni­(OH) 2 systems begin to show half-metallic properties, because their spin-down bands are metallic and their spin-up channels are semiconducting . At Mg 0.375 Ni­(OH) 2 , the material exhibits metallic properties as shown in Figure b.…”

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.…”