Two-dimensional ternary pentagonal BCX (X = P, As, and Sb): promising photocatalyst semiconductors for water splitting with strong piezoelectricity

Abstract

The proposed penta-BCX (X = P, As, and Sb) has low Young’s modulus and strong piezoelectricity. Strain can modulate their band edge positions and light absorption, thus enhancing their photocatalytic performance in the visible light and UV regions.

Computational Investigation on Pentagonal Monolayer HgO2 with Ultrahigh Anisotropic Carrier Mobility and Low Gibbs Free Energy for Photocatalytic Water Splitting

“…13 Beyond the pentagraphene, numerous pentagonal 2D materials have been predicted theoretically, including the pentagon-based unitary silicene and germanene, 14 binary GeP 2 , 15 B 2 N 4 (B 3 N 3 ), 16 B 2 C, 17 X 2 N 4 (X = Ni, Pd, or Pt), 18 P 2 X (X = C and Si), 19 SiX 2 (X = C, N, and P), 20 SrP 2 , 21 X 2 C (X = P, As, and Sb), 22 PdX 2 (X = S, Se, and Te), 23,24 and ternary BCN, 25 PdPX (X = S, Se, and Te), 26 PdSSe, 27 BNSi, 28 and BCX (X = P, As, and Sb). 29 Encouragingly, the pentagonal 2D materials PdSe 2 , 30,31 PdS 2 , 32,33 NiN 2 , 34 PdPS, and PdPSe 35,36 have been experimentally synthesized. Due to the lower symmetry of the pentagonal constructions, the pentagon-based 2D materials exhibit fascinating physical and chemical properties.…”

“…Although many 2D photocatalysts have been reported, most of them consist of regular triangles, squares, and hexagons, whereas pentagons are scarce as building blocks of the 2D materials. − The concept of pentagonal 2D materials can date back to the penta-graphene, a novel 2D carbon allotrope consisting of only pentagonal carbon rings in P 42 1 m symmetry within a tetragonal lattice . Beyond the penta-graphene, numerous pentagonal 2D materials have been predicted theoretically, including the pentagon-based unitary silicene and germanene, binary GeP 2 , B 2 N 4 (B 3 N 3 ), B 2 C, X 2 N 4 (X = Ni, Pd, or Pt), P 2 X (X = C and Si), SiX 2 (X = C, N, and P), SrP 2 , X 2 C (X = P, As, and Sb), PdX 2 (X = S, Se, and Te), , and ternary BCN, PdPX (X = S, Se, and Te), PdSSe, BNSi, and BCX (X = P, As, and Sb) . Encouragingly, the pentagonal 2D materials PdSe 2 , , PdS 2 , , NiN 2 , PdPS, and PdPSe , have been experimentally synthesized.…”

“…Due to the lower symmetry of the pentagonal constructions, the pentagon-based 2D materials exhibit fascinating physical and chemical properties. 9−12 Particularly, the pentagon-based 2D monolayer materials GeP 2 , 15 P 2 C and As 2 C, 22 BCN, 25 PdPX (X = S, Se, and Te), 26 BNSi, 28 BCX (X = P, As, and Sb), 29 PdSSe, 27 PdS 2 , 37 NiXY (X and Y = S, Se, Te; X ≠ Y), 38 α-NiS 2 , and β-ZnS 2…”

“…Encouragingly, the pentagonal 2D materials PdSe 2 , , PdS 2 , , NiN 2 , PdPS, and PdPSe , have been experimentally synthesized. Due to the lower symmetry of the pentagonal constructions, the pentagon-based 2D materials exhibit fascinating physical and chemical properties. − Particularly, the pentagon-based 2D monolayer materials GeP 2 , P 2 C and As 2 C, BCN, PdPX (X = S, Se, and Te), BNSi, BCX (X = P, As, and Sb), PdSSe, PdS 2 , NiXY (X and Y = S, Se, Te; X ≠ Y), α-NiS 2 , and β-ZnS 2 have been proposed as candidates of water-splitting photocatalysts.…”