Boost solar-to-hydrogen efficiency by constructing heterostructures with the pristine and Se/Te-doped AgInP2S6 monolayers

Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction

“…The electronic properties of monolayers and heterostructures can be signicantly controlled by doped atoms. 39,53 Thus, the heterostructure comprising the Te-doped HfSe 2 monolayer, i.e., HfSeTe, was explored. The geometric structure, band alignment, and PDOS of the HfSeTe monolayer are shown in Fig.…”

“…[33][34][35] For example, the HfSe 2 /ZrSe 2 heterostructure has been reported to have a type-I band alignment, and the potential of CBMs cannot straddle the hydrogen reduction potential (−4.44 eV). 36 We have rst constructed sandwich heterostructures by stacking 37,38 and doping 11,39 methods, which have turned out to be effective measures to regulate band alignment. However, the working CBM of HfSe 2 / ZrSe 2 /HfSe 2 and ZrSe 2 /HfSe 2 /ZrSe 2 congurations cannot match the HER condition.…”

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS3/GeSe Heterostructure

“…, 45 where E strained/unstrained repre-sents the energy of the strained and unstrained heterostructures, n is the number of atoms of the heterostructure, and the strain is represented by ε. According to Hooke's law (F = −kε), the E s ∼ ε curve should be parabolic if the strain is within elastic limits and the heterostructure could restore the geometrical structure to its original state (i.e., holding stability) after the strains are canceled.…”

“…As shown in Figure , the obtained η′ STH values of the CG and C y G configurations are 10.60% and 10.17%, indicating that the CrS 3 /GeSe heterostructure should be efficient in photocatalytic hydrogen generation compared with some previous reports, such as the approximately 2% and 6.7% of the experimentally measured efficiency of Pt-CN@CuS and SrTiO 3 : La, Rh/Au/BiVO 4 : Mo, respectively. The strain energy is calculated by E s = false( E strained − E unstrained false) / n , where E strained/unstrained represents the energy of the strained and unstrained heterostructures, n is the number of atoms of the heterostructure, and the strain is represented by ε. According to Hooke’s law ( F = − kε ), the E s ∼ ε curve should be parabolic if the strain is within elastic limits and the heterostructure could restore the geometrical structure to its original state (i.e., holding stability) after the strains are canceled.…”