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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

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.

The electrical contacts formed between the channel materials and the electrodes play a vital role in the design and fabrication of high-performance optoelectronic and nanoelectronic devices. In this work we propose combining metallic single-layer graphene (SLG) and a Janus SMoSiN2 semiconductor and investigate the electronic properties and contact types of the combined heterostructures (HTSs) using first-principles calculations. The effects of electric fields and interlayer coupling are also examined. The combined SLG/SMoSiN2 and SLG/N2SiMoS HTSs are both structurally and thermodynamically stable at equilibrium interlayer coupling. The combination between SLG and a Janus SMoSiN2 semiconductor generates a p-type or n-type Schottky contact, depending on the stacking configuration. The SLG/SMoSiN2 HTS generates a p-type Schottky contact while the SLG/N2SiMoS HTS forms an n-type one. Furthermore, applied electric field and strain can adjust the electronic features and contact types of the HTSs. An applied negative electric field and tensile strain lead to conversion from a p-type to an n-type Schottky contact in the SLG/SMoSiN2 stacking configuration, whereas a positive electric field and compressive strain give a transformation from an n-type to a p-type Schottky contact in the SLG/N2SiMoS stacking configuration. Our findings provide rational evidence for the fabrication and design of electrical and optical devices based on SLG/SMoSiN2 HTSs.

Chemical functionalization is one of the effective methods to tune the electronic properties of two-dimensional (2D) nanostructures. In this paper, we study the structural, electronic properties, and carrier mobilities of 2D SnAs monolayer functionalized by chlorine, bromine, and iodine, namely SnAsX (X = Cl, Br, and I), by means of density functional theory. The obtained results show that the 2D SnAsX are energetically, dynamically, and mechanically stable. While the 2D pristine SnAs monolayer exhibits metallic characteristics, SnAsX monolayers are direct semiconductors with direct band gaps. The influence of spin–orbit coupling on the electronic characteristics of SnAsX is significant, especially in the case of SnAsI monolayer. The direct–indirect gap transitions are found in all three SnAsX monolayers when the biaxial strain is applied. Meanwhile, the effects of external electric fields on the electronic characteristics of SnAsX are insignificant. Our calculated results indicate that SnAsX monolayers have very high electron mobility and their transport characteristics are directionally isotropic along the investigated transport directions.

Very recently, two-dimensional (2D) iodinene, a novel layered and buckled structure has been successfully fabricated (Qian et al 2020 Adv. Mater. 32 2004835). Motivated by this latest experimental accomplishment, for the first time we conduct density functional theory, first-principles calculations to explore the structural, electronic, and optical properties of monolayer, few-layer and bulk iodinene. Unlike the majority of monoelemental 2D lattices, iodinene is predicted to be an intrinsic semiconductor. On the basis of calculations using the generalized gradient approximation of Perdew–Burke–Ernzerhof for the exchange-correlation functional and the Heyd-Scuseria-Ernzerhof (HSE06) functional, it is shown that the electronic bandgap of iodinene decreases with increasing the number of atomic layers. Our HSE06 results reveal that the bandgap of iodinene decreases from 2.08 to 1.28 eV as the number of atomic layers change from one to five, highlighting the finely tunable bandgap. The optical study shows the monolayer has the ability to absorb a wide range of ultraviolet light, more than multilayers and bulk iodinene. As the number of layers increases, the absorption spectra exhibits a blue shift relative to monolayer iodinene. This study confirms the remarkable prospect for the application of iodinene in nanoelectronics and optoelectronics owing to its intrinsic semiconducting nature.