Regulating excitonic effects in non-oxide based XPSe₃ (X = Cd, Zn) monolayers towards enhanced photocatalysis for overall water splitting

Abstract

The non-oxide 2D materials have garnered considerable interest due to their potential utilization as photocatalysts, which offer a superior substitute to metal-oxide-based photocatalysts. This study investigates the impact of the...

First principles calculations of the electronic configuration and photocatalytic performance of GaSe(Ga2SSe)/MoS2(MoSSe) heterojunctions

“…Secondly, the redox potential of water needs to be incorporated in the band gap of the semiconductor, i.e., the CBM value of the semiconductor must be higher than the reduction potential of water, and the VBM value needs to be lower than the oxidation potential of water. 59,60 According to previous literature studies, the water reduction and oxidation potentials at pH = 0 were À5.67 eV and À4.44 eV, respectively. The band edge positions of the GaSe/MoSSe, Ga 2 SSe/MoS 2 and the corresponding individual monolayers were obtained using eqn ( 6), (7) and ref.…”

Directional Control of the Electronic and Phonon Transport Properties in the Ferroelastic PtSe2

“…We now move to the discussion of the transport properties of layered PtSe 2 , which is semiconducting with an indirect gap of 0.75 eV according to our additional calculation of the band structure (not shown here). We first focus on the carrier mobility μ c , which is determined by using the Boltzmann transport formalism, where the effective mass approximation could be eliminated. − In general, the carrier mobility is defined as μ c = σ/( ne ), where n is the carrier concentration, e is the electron charge, and the electrical conductivity σ can be expressed as σ α β ( μ , T ) = 1 V ∑ normalm normalk v m k α v m k β τ m k true[ prefix− ∂ f μ ( ε m k , T ) ∂ ε normalm normalk true] . Here, ε mk is the energy eigenvalue of the m th band with a wave vector of k , v mk α is the corresponding electron group velocity along the α-direction, and τ mk is the electronic relaxation time.…”

Enhance Hydrogen Evolution Reaction Performance via Double-Stacked Edges of Black Phosphorene

“…Reactions on semiconductor photoelectrodes require the participation of sunlight-driven photogenerated carriers. − The photocatalytic HER performance of above-mentioned BP edges can be explored by considering the external potential provided by photogenerated carriers on the cathode electrode, , By considering the difference between the hydrogen reduction potential and the CBM of the bilayer phosphorene, it is obtained that the external potential U is 0.70 V at pH = 0. The free energy coordinates of ZZ 1 AB -2, ZZ 4 AD -3, AC 0 AB -10, AC 0 AB -14, and AC 0 AD -4 are all in a decreasing trend after considering external potential (in Figure S5), which suggests these BP edges can spontaneously undergo HER reactions under light irradiation.…”