Unveiling the electronic properties of the Janus HfSSe monolayer and its partially oxygenated counterparts from ab initio calculations

Tuning the electronic properties of asymmetric YZrCOF MXene for water splitting applications: an ab initio study

“…8 depicting the band alignments of the oxidation and reduction potentials for water splitting concerning the band CBM levels contain both the oxidation potential of O 2 /H 2 O and the reduction potential of H + /H 2 at pH = 0, respectively. 50 This confirms that the studied monolayer can facilitate O 2 evolution and the hydrogen evolution reaction (HER) in both acidic and alkaline solutions. The intrinsic electric field created by the YZrCOF aMXene's violation of symmetry and vertically asymmetrical structure causes this tendency to occur on the two distinct surfaces.…”

“…6 These properties, especially the broken out-of-plane symmetry and ferroelectricity, lead to an enlarged light absorption, even in the infrared region. 7 The investigation of 2D Janus structures (compounds with a biphasic or asymmetric structures), [8][9][10][11][12] including transition-metal dichalcogenides, such as Ga 2 SeTe, Ga 2 STe, and Ga 2 SSe monolayers, 13,14 showed that due to their unique structural characteristics, a built-in electric field results from the difference in the electrostatic potential between the two surfaces of the 2D materials. Thanks to this characteristic, the solar to hydrogen conversion efficiency of Janus Pd 4 S 3 Se 3 reaches up to 30.1% overcoming the theoretical efficiency limit, 18%, of popular 2D MoS 2 .…”

Janus ScYCBr2 MXene as a Promising Thermoelectric Material

“…164) and has a point group symmetry D 3d (−3m). 2D ScYCBr 2 has an asymmetrically ordered Janus-type structure 43,44 1 where we show a perspective view of the 2D structure. In terms of structural characteristics as well as the cluster expansion (CE) method, 24 the Br atomic layers of ScYCBr 2 MXenes can occupy either the hcp-hcp, hcp-…”

Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

“…The three terms, Δ H , T Δ S , and Δ E ZPE denote, respectively, enthalpy, entropic contributions, and zero-point energies. The three quantities are easily derived from standard thermodynamic vibrational frequency calculations 73 (see ESI† for the detailed formulation).…”