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We perform first-principles calculations to explore the electronic structure, optical properties and photocatalytic performance of the SiS/BSe heterostructure.

First-principles calculations were employed to investigate the electronic structure, optical properties and photocatalytic performance of novel SiS/GeC and SiS/ZnO heterostructures.

Stacking of two-dimensional materials, in the form of heterostructures, is recently considered as a promising candidate for thermoelectric devices application because it can combine the advantages of the individual 2D materials. The structural, electronic, and thermoelectric properties of group IV–VI [AB/XY (A = Ge, B = O, S, Se, Te, X = C, Sn, Si, Sn, and Y = Se, S)] van der Waals heterostructures are investigated by using first principles calculations. Binding energies and thermal stability showed that all heterobilayers are energetically and thermally stable. Calculated electronic band structure confirmed that IV–VI [AB/XY (A = Ge, B = O, S, Se, Te, X = C, Sn, Si, Sn, and Y = Se, S)] van der Waals heterostructures have indirect with type-II band alignment, which is crucial for separation of photogenerated carriers in solar cell device applications. Transport coefficients including Seebeck coefficient, electrical conductivity and power factor versus chemical potential are calculated by using Boltzmann transport theory which is implemented in BoltzTrap code. Among these heterobilayers, GeO/CSe has considerably large power factor at 800 K, making it more promising for good thermoelectric purposes. These findings pave the way for designing future electronic and thermoelectric devices.

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

Low cost and highly efficient two dimensional materials as photocatalysts are gaining much attention to utilize solar energy for water splitting and produce hydrogen fuel as an alternative to deal with the energy crisis and reduce environmental hazards.

Electronic band structure, type of Schottky contact and Schottky barrier height established at the interface of the CS–MX2 (M = Mo, W; X = S, Se, Te) and CS–MXY ((X ≠ Y) = S, Se, Te) MS vdWH.

The strategy of stacking two-dimensional materials for designing van der Waals heterostructures has gained tremendous attention in realizing innovative device applications in optoelectronics and renewable energy sources.

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated. BlueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers are indirect bandgap semiconductors. A tensile strain of 8(10)% leads to TiSeO(ZrSeO) monolayers transitioning to a direct bandgap of 1.30(1.61) eV. The calculated binding energy and AIMD simulation show that unstrained(strained) blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their heterostructures are thermodynamically stable. Similar to the corresponding monolayers, blueP-XYO (X = Ti, Zr, Hf: Y = S, Se) vdW heterostructures in three possible stacking patterns are indirect bandgap semiconductors with staggered band alignment, except blueP-TiSeO vdW heterostructure, which signifies straddling band alignment. Absorption spectra show that optical transitions are dominated by excitons for blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and the corresponding vdW heterostructures. Both EVB and ECB in TiSO, ZrSO, ZrSeO and HfSO monolayers achieve energetically favorable positions, and therefore, are suitable for water splitting at pH = 0, while TiSeO and HfSeO monolayers showed good response for reduction and fail to oxidise water. All studied vdW heterostructures also show good response to any produced O2, while specific stacking reduces H+ to H2.

The strategy of stacking two-dimensional materials for designing van der Waals heterostructures has gained tremendous attention in realizing innovative device applications in optoelectronics and renewable energy sources. Here, we performed the first principles calculations of the geometry, optoelectronic and photocatalytic performance of MS

Low cost and highly efficient two dimensional materials as photocatalysts are gaining much attention to utilize solar energy for water splitting and produce hydrogen fuel as an alternative to deal with the energy crisis and reduce environmental hazards. First principles calculations are performed to investigate the electronic, optical and photocatalytic properties of novel two dimensional transition metal dipnictide XP

Using (hybrid) first principles calculations, the electronic band structure, type of Schottky contact and Schottky barrier height established at the interface of the most stable stacking patterns of the CS-MX

Correction for ‘First principles study of electronic and optical properties and photocatalytic performance of GaN–SiS van der Waals heterostructure’ by S. S. Sabir et al., RSC Adv., 2021, 11, 32996–33003, https://doi.org/10.1039/D1RA06011B.

Correction for ‘Theoretical prediction of the electronic structure, optical properties and photocatalytic performance of type-I SiS/GeC and type-II SiS/ZnO heterostructures’ by S. S. Sabir et al., RSC Adv., 2023, 13, 7436–7442, https://doi.org/10.1039/d3ra01061a.

Correction for ‘First principles study of electronic properties and optoelectronic performance of type-II SiS/BSe heterostructure’ by Shah Saleemullah Sabir et al., New J. Chem., 2023, 47, 4537–4542, https://doi.org/10.1039/D2NJ06198H.

Using density functional (DFT) theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M

The vertical stacking of two-dimensional materials via van der Waals (vdW) interaction is a promising technique for tailoring the physical properties and fabricating potential devices to be applied in the emerging fields of materials science and nanotechnology. The structural, electronic and optical properties and photocatalytic performance of a GaN–SiS vdW heterostructure were explored using first principles calculations. The most stable stacking configuration found energetically stable, possesses a direct staggered band gap, which is crucial for separating photogenerated charged carriers in different constituents and is efficacious for solar cells. Further, the charge transfer occurred from the SiS to GaN layer, indicating that SiS exhibits p-type doping in the GaN–SiS heterobilayer. Interestingly, a systematic red-shift was observed in the optical absorption spectra of the understudy heterobilayer system. Moreover, the conduction band edge and valence band edge of the monolayers and corresponding heterostructure were located above and below the standard redox potentials for photocatalytic water splitting, making these systems promising for water dissociation for hydrogen fuel production. The results provide a route to design the GaN–SiS vdW heterostructure for the practical realization of next-generation light detection and energy harvesting devices.

The assembling of two dimensional (2D) materials via van der Waals (vdW) interactions is significantly gaining tremendous attention in emerging nanoelectronics and nanotechnology. The hybrid density functional calculations are used to investigate the structural, electronic, optical properties and photocatalytic activity of the designed vdW heterostructure of transition metal dichalcogenides MX 2 (M Mo, W; X S, Se) and boron pnictides BY (Y As, P) monolayers. The structural studies show that the feasible stacking geometry of all heterobilayers are energetically stable, and the commensurate geometry is further confirmed by dynamical and thermal stability. A direct type-II (type-I) band alignment is demonstrated in BY-MX 2 (BAs-WSe 2 and BP-WS 2 ) heterobilayers and considerable charge transfer occurs across the junction. More notably, the obtained optical absorption of BY-MX 2 heterobilayers leads to a systematic red-shift in a visible light region, making them promising for light harvesting applications. The analysis of band edge position for redox reactions render BY-MX 2 (except BAs-MoS 2 ) systems for overall photocatalytic activity. This study sheds light on the practical design of future 2D based optoelectronic devices and photocatalysts for water splitting.

The stacking of monolayers in the form of van der Waals heterostructures is a useful strategy for band gap engineering and the control of dynamics of excitons for potential nano-electronic devices. We performed first-principles calculations to investigate the structural, electronic, optical and photocatalytic properties of the SiC-MX