A black Phosphorus/BiVO4(010) heterostructure for promising photocatalytic performance: First-principles study

First-Principles Investigation on the Heterostructure Photocatalyst Comprising BiVO4 and Few-Layer Black Phosphorus

“…For the heterostructure of BP(1)/BiVO 4 (010), we fixed the angle to γ = 90° and used a rather large supercell of 2 × 5 × 1 and 3 × 6 × 1 for BiVO 4 (010) ( a = 5.128 Å and b = 5.134 Å) and BP ( a = 3.321 Å and b = 4.427 Å), respectively. The resulting mismatch was less than 2% in both directions and was much smaller than that in previous studies. , …”

“…Here, we investigate the BP/BiVO 4 heterosystem using a first-principles approach. We note that the system has been theoretically investigated independently by Chen et al 24 and Zhang et al 25 However, they both drew the same conclusion that BiVO 4 and BP act as hydrogen and oxygen evolution centers, respectively, and that the overall system is a type-II heterojunction, yet both of these conclusions are inconsistent with the experimental results of Zhu et al We believe that the minimum models used in these studies are too simplified, yielding a rather large mismatch between the lattices of BiVO 4 and BP, and thus might have been inadequate. Therefore, in this study, we employed much larger supercells to minimize the artificial effects caused by a lattice mismatch.…”

“…The resulting mismatch was less than 2% in both directions and was much smaller than that in previous studies. 24,25 The structures of the heterocomposites are shown in Figure 3. They were then optimized with PBE using a cutoff energy of 400 eV and a k-grid of 2 × 2 × 1, as is discussed in the next section.…”

Van der Waals Black Phosphorus/Bi10O6S9 Heterojunction Harvesting Ambient Electric Field Energy for Enhanced Photoelectrochemical Sense

“…60−62 For instance, Zhang et al synthesized a BP/BiVO 4 (010) heterostructure, which can accelerate the transfer rate and prevent the recombination of photogenerated carriers due to the built-in electric field and narrow band gap structure of the formed type-II heterostructure. 63 The heterostructure of BP and BiVO 4 exhibits enhanced photocurrent response due to the large specific surface area of BP, which can provide more active sites and a larger contact area with BiVO 4 . 64 Bondarenko et al found that Bi 10 O 6 S 9 has an unusually high photoelectrochemical activity and a band gap energy value favorable for efficient conversion of sunlight (1.38 eV).…”

“…Besides, several research studies have focused on the Bi-based semiconductors due to their excellent electrical, optical, and non-toxicity properties, such as bismuth salt (BiVO 4 ) and bismuth oxysulfides (Bi 2 O 2 S, Bi 2 OS 2 , Bi 10 O 6 S 9 , etc. ). − For instance, Zhang et al synthesized a BP/BiVO 4 (010) heterostructure, which can accelerate the transfer rate and prevent the recombination of photogenerated carriers due to the built-in electric field and narrow band gap structure of the formed type-II heterostructure . The heterostructure of BP and BiVO 4 exhibits enhanced photocurrent response due to the large specific surface area of BP, which can provide more active sites and a larger contact area with BiVO 4 .…”