Novel 2D B₂S₃ as a metal-free photocatalyst for water splitting

Abstract

Metal-free semiconductors with desirable characteristics have recently gained great attention in the field of hydrogen generation. The non-metal material B2S3 has two phases, hexagonal B2S3 (h-B2S3) and orthorhombic B2S3 (o-B2S3), which compose a novel class of 2D materials. Both h-B2S3 and o-B2S3 monolayers are direct semiconductors with bandgaps of 2.89 and 3.77 eV by the Heyd-Scuserria-Ernzerhof (HSE) function, respectively. Under appropriate uniaxial strain (1%), the bandgap of h-B2S3 can be decreased to 2.8 eV. The carrier mobility can reach 1160 cm2 V−1 s−1, supporting the fast migration of photo-induced carriers. Most importantly, the band edges of both h-B2S3 and o-B2S3 cover the reduction and oxidation levels for water splitting. We explore the process of photocatalytic water splitting on h-B2S3 monolayers by analyzing the feasibility of the decomposition of H2O and the generation of H2. The results indicate that the special mesoporous structure of B2S3 is helpful for photocatalytic hydrogen production. The new nanomaterial, B2S3, offers great promise as a metal-free photocatalyst due to its tunable bandgaps, its useful band edges, and its other excellent electronic properties.

DFT Coupled with NEGF Study of N-Type MOSFET Based on 2D Planar B2S3 Semiconductor

“…Moreover, due to the underestimation of band gap through PBE functional, we also use the hybrid functional (HSE06) to calculate the band structure, and the method is acknowledged in the precision to represent the exchange-correlation energy of electrons in solids . At the HSE06 level, a more significant band gap of 2.89 eV can be found, which is consistent with the former studies. , We evaluate the charge density distributions at CBM and VBM to gain a deeper understanding of the electronic structure of 2D B 2 S 3 , as illustrated in Figure b,c. Combined with the PDOS of 2D B 2 S 3 , it is found that the CBM primarily originates from B atoms, whereas the VBM is dominated by the S atoms.…”

“…Recently, a novel 2D material, B 2 S 3 attracted significant attention because it possesses a plane Kagome lattice, stable structure, tunable band gap, and high carrier mobility. , Bulk B 2 S 3 exhibits a layered structure, and the layers are connected by van der Waals interactions. , Thus, monolayer B 2 S 3 in the experiment is expected to be obtained from exfoliation. , However, the quantum transport of 2D B 2 S 3 device studies is still blank. Therefore, it is necessary to investigate the performance of ballistic transport in ultrascaled 2D B 2 S 3 transistors.…”

“…7−15 Recently, a novel 2D material, B 2 S 3 attracted significant attention because it possesses a plane Kagome lattice, stable structure, tunable band gap, and high carrier mobility. 16,17 Bulk B 2 S 3 exhibits a layered structure, and the layers are connected by van der Waals interactions. 18,19 Thus, monolayer B 2 S 3 in the experiment is expected to be obtained from exfoliation.…”

Tunable Dirac states in doped B2S3 monolayers

“…The dynamic and thermodynamic stability has been proved in our previous work. 31 For mechanical stability, the elastic constants are usually used to measure the materials' mechanical stiffness, which should satisfy the Born criteria: C 11 C 22 À C 12 2 4 0 and C 66 4 0.…”

“…The dynamic and thermodynamic stability has been proved in our previous work. 31 For mechanical stability, the elastic constants are usually used to measure the materials’ mechanical stiffness, which should satisfy the Born criteria: C 11 C 22 − C 12 2 > 0 and C 66 > 0. 32,33 For the B 2 S 3 monolayer, the elastic constants are C 11 = C 22 = 67.63 N m −1 , C 12 = C 21 = 12.73 N m −1 , and C 66 = 27.35 N m −1 , indicating that it is mechanically stable for meeting the criteria.…”