Search

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

We have constructed a BP/Sc2CF2 heterostructure and explored its electronic properties and band alignment, as well as the effects of applying an electric field and modifying the interlayer coupling, using first-principles prediction.

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

We present a detailed study on band structure-dependent properties such as electrical conductivity, the charge of carriers and Seebeck coefficients of graphene nano-ribbons (GNRs) doped with the magnetic impurities Fe and Co since the spin thermopower could be considerably enhanced by impurities. Thermoelectric properties of two-dimensional systems are currently of great interest due to the possibility of heat to electrical energy conversion at the nanoscale. The thermoelectric properties are investigated using the semi-classical Boltzmann method. The electronic band structure of doped nano-ribbons is evaluated by means of density-functional theory in which the Hubbard interaction is considered. Different types of nano-ribbons (armchair-edge and zigzag-edge) and their thermoelectric features such as conductivity and Seebeck coefficient in the presence and absence of magnetic impurities have been studied.

We propose novel 2D Janus XMoGeN2 (X = S, Se and Te) monolayers using first-principles prediction.

The generation of layered heterostructures with type-II band alignment is considered to be an effective tool for the design and fabrication of a highly efficient photocatalyst.

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.

Purpose: The research aims to investigate the individual quality management (QM) factors impact on business performance in manufacturing firms. We then assess their influence and look at how industry 4.0 affects business performance directly. Furthermore, the study will demonstrate the moderate effect of industry 4.0 on the interaction between QM and business performance. Methodology/Approach: The authors used two methodologies. The first is qualitative methods, by interviewing experts to develop a realistically appropriate model. The second is quantitative methods, by carrying out the survey and getting 84 observations. This research used the multivariate data analysis technique PLS-SEM to evaluate three measurement models: formative measurement model, reflective measurement model, and structural model. Findings: The QM was operationalised as a multi–dimensional construct. According to the findings, these individual QM factors significantly affect the organisation’s performance, including customer satisfaction, employee satisfaction and quality performance. Besides, QM and Industry 4.0 have directly impact on performance. The study also shows that industry 4.0 has a positive moderating role in the relationship between QM and business performance. Research Limitation/Implication: The survey was only done in emerging countries and the sample size is limited. There are other QM and business performance measurement parameters that have not yet to be discussed. Originality/Value of paper: The study contributes to the QM literature by building a business quality model, in which the role of Industry 4.0 was explored.

Stacking different two-dimensional materials to generate a vertical heterostructure has been considered a promising way to obtain the desired properties and improve device performance. Here, in this work, using first principles calculations, we design a vertical heterostructure by stacking graphene (GR) and silicane (SiH) and investigate the electronic properties and electrical contact in the GR/SiH heterostructure as well as the possibility of tuning these properties under an external electric field and vertical strain. The GR/SiH heterostructure is structurally and mechanically stable at the equilibrium interlayer separation. The GR/SiH heterostructure exhibits a p-type Schottky contact with a small Schottky barrier of 0.43 eV, presenting great tunability of the electrical contact from Schottky to Ohmic contact under different conditions. The external electric field not only leads to a transition from the p-type to n-type Schottky contact but also induces a transformation from a Schottky contact to Ohmic one. Furthermore, changing the interlayer separation can be considered a useful tool to regulate the Schottky barriers and electric contact in the GR/SiH heterostructure, which is prominent for constructing electronic devices. Our findings could provide an effective tool for the design of high-performance nanoelectronic devices based on the GR/SiH heterostructure.

We discuss and examine the stability, electronic properties, and transport characteristics of asymmetric monolayers XWGeN

A van der Waals (VDW) heterostructure offers an effective strategy to create designer physical properties in vertically stacked two-dimensional (2D) materials, and offers a new paradigm in designing novel 2D heterostructure devices. In this work, we investigate the structural and electronic features of the BP/MoGe2N4 heterostructure. We show that the BP/MoGe2N4 heterostructure exists in a multiple structurally stable stacking configuration, thus revealing the experimental feasibility of fabricating such heterostructures. Electronically, the BP/MoGe2N4 heterostructure is a direct band gap semiconductor exhibiting type-II band alignment, which is highly beneficial for the spatial separation of electrons and holes. Upon forming the BP/MoGe2N4 heterostructure, the band gap of the constituent BP and MoGe2N4 monolayers are substantially reduced, thus allowing the easier creation of an electron-hole pair at a lower excitation energy. Interestingly, both the band gap and band alignment of the BP/MoGe2N4 heterostructure can be modulated by an external electric field and a vertical strain. The optical absorption of the BP/MoGe2N4 heterostructure is enhanced in both the visible-light and ultraviolet regions, thus suggesting a strong potential for solar cell application. Our findings reveal the promising potential of the BP/MoGe2N4 vdW heterostructure in high-performance optoelectronic device applications.

Two-dimensional MoSi2N4 is an emerging class of 2D MA2N4 family, which has recently been synthesized in experiment. Herein, we construct ultrathin van der Waals heterostructures between graphene and a new 2D Janus MoGeSiN4 material and investigate their interfacial electronic properties and tunable Schottky barriers and contact types using first-principles calculations. The GR/MoGeSiN4 vdWHs are expected to be energetically favorable and stable. The high carrier mobility in graphene/MoGeSiN4 vdWHs makes them suitable for high-speed nanoelectronic devices. Furthermore, depending on the stacking patterns, either an n-type or a p-type Schottky contact is formed at the GR/MoGeSiN4 interface. The strain engineering and electric field can lead to the transformation from an n-type to a p-type Schottky contact or from Schottky to Ohmic contact in graphene/MoGeSiN4 heterostructure. These findings provide useful guidance for designing controllable Schottky nanodevices based on graphene/MoGeSiN4 heterostructures with high-performance.

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.

Surface functionalization is one of the useful techniques for modulating the mechanical and electronic properties of two-dimensional systems. In the present study, we investigate the structural, elastic, and electronic properties of hexagonal boron phosphide monolayer functionalized by Br and Cl atoms using first-principles predictions. Once surface-functionalized with Br/Cl atoms, the planar structure of BP monolayer is transformed to the low-buckled lattice with the bucking constant of about 0.6 A for all four configurations of functionalized boron phosphide, i.e., Cl–BP–Cl, Cl–BP–Br, Br–BP–Cl, and Br–BP–Br. The stability of functionalized BP monolayers is confirmed via their phonon spectra analysis and ab initio molecular dynamics simulations. Our calculations indicate that the functionalized BP monolayers possess a fully isotropic elastic characteristic with the perfect circular shape of the angle-dependent Young's modulus and Poisson's ratio due to the hexagonal symmetry. The Cl–BP–Cl is the most stiff with the Young's modulus C2D = 43.234 N m−1. All four configurations of the functionalized boron phosphide are direct semiconductors with a larger band gap than that of a pure BP monolayer. The outstanding stability, isotropic elastic properties, and moderate band gap make functionalized boron phosphide a very intriguing candidate for next-generation nanoelectromechanical devices.

Constructing van der Waals (vdW) heterostructures is an exciting method for tuning the electronic and optical properties and the photocatalytic performances of two-dimensional materials. In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene–BAs (BlueP–BAs) vdW heterostructure using first-principles calculations. We found that the most energetically favorable stacking pattern of the BAs–BlueP vdW heterostructure possesses a direct band gap with type-I band alignment. The absorption spectrum of the BAs–BlueP vdW heterostructure showed that the lower energy transitions are dominated by excitons. Furthermore, the photocatalytic performance of the BAs–BlueP vdW heterostructure makes it suitable for water splitting at pH = 0. Our findings demonstrated that the BlueP–BAs heterostructure is a good candidate for optoelectronic and photocatalytic devices.

Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670–674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).

Graphene-based van der Waals (vdW) heterostructures have attracted much attention because they can enhance the properties of separated materials, possess numerous new phenomena and unusual properties and improve the performance of devices. Motivated by the successful fabrication of single-layer transition metal nitrides (TMNs) [Science, 2020, 369, 670], we investigate the interfacial properties of heterostructures formed by stacking graphene (GR) on two different TMN monolayers, MoGe2N4 (MGN) and MoSi2N4 (MSN). Both the GR/MGN and GR/MSN heterostructures are characterized by weak vdW interactions, which preserve the intrinsic electronic properties of both the GR and TMN monolayers. The GR/MGN heterostructure forms an n-type Schottky contact, while a p-type Schottky contact is formed at the GR/MSN interface. Both the barrier and contact types in the GR/MGN heterostructure are sensitive to the electric gating and interlayer coupling. The transformation from an n-type Schottky contact to a p-type one or to an n-type ohmic contact can be achieved in the GR/MGN heterostructure by applying electric gating. In addition, adjusting the interlayer spacings between the GR and MGN layers leads to a transition from n-type to p-type Schottky contact. Our findings demonstrate that the GR/TMN heterostructures can be considered as promising high-performance nanodevices.

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.