Role of induced-strain and interlayer coupling in contact resistance of VS-BGaX (X = S, Se) van der Waals heterostructures.

Using Density Functional Theory (DFT) calculations, we explored the electronic band structure and contact type (Schottky and Ohmic) at the interface of VS-BGaX (X = S, Se) metal-semiconductor (MS) van der Waals heterostructures (vdWHs). The thermal and dynamical stabilities of the investigated systems were systematically validated using energy-strain analysis, molecular dynamics (AIMD) simulations, as well as binding energy and phonon spectrum calculations. After analyzing the band structure, VS-BGaX (X = S, Se) MS vdWHs metallic behavior with type-III band alignment is revealed.

DFT study of alkaline earth metals NaXH (X = Be, Mg, Ca, Sr) for hydrogen storage capacity.

The potential application of materials referred to as perovskite hydrides in hydrogen storage - a crucial element of renewable energy systems - has sparked a great deal of interest. We use density functional theory (DFT) to investigate the structural, formation energy, hydrogen storage, electronics, thermoelectric and elastic properties of NaXH (X = Be, Mg, Ca, and Sr) hydrides. The band gap is calculated using WC-GGA and WC-GGA+mBJ potentials.

Self-diagnosis and self-medication based on internet search among Non-Medical University students of Karachi.

Background: For a decade, the topic of self-diagnosis and self-medication has gained significant attention due to the widespread availability of information on the internet and over-the-counter medication. This research explores the rational considerations behind individuals' self-diagnosis and self-medication practices. Our main objective is to find out the frequency of self-diagnosis and self-medication in the general population and its associated risks and benefits.

Optical and thermoelectric properties of new Janus ZnMN (M = Ge, Sn, Si and N = S, Se, Te) monolayers: a first-principles study.

Thermoelectric materials have received great interest because they directly tap into the vast reserves of currently underused thermal energy, in an environmentally friendly manner. In this work, we investigated the electronic, optical and thermoelectric properties of novel ZnMN (M = Ge, Sn, Si and N = S, Se, Te) monolayers by performing density functional theory calculations. The dynamic and thermal stabilities of ZnMN (M = Ge, Sn, Si and N = S, Se, Te) monolayers were confirmed by their phonon band structures and molecular dynamics (AIMD) simulations, which showed that all the studied monolayers are stable.

Computationally defined and in vitro validated putative genomic safe harbour loci for transgene expression in human cells.

Selection of the target site is an inherent question for any project aiming for directed transgene integration. Genomic safe harbour (GSH) loci have been proposed as safe sites in the human genome for transgene integration. Although several sites have been characterised for transgene integration in the literature, most of these do not meet criteria set out for a GSH and the limited set that do have not been characterised extensively.

Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach.

V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (CN) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM.

Enhanced magneto-optical rotation of probe field in thermal medium via spontaneous generated coherence.

A four-level double lambda closed atomic configuration is considered to study the polarization plane rotation of the probe beam through cold as well as thermal Rb[Formula: see text] atomic medium by varying the spontaneously generated coherence (SGC). Magnetic field and strong coupling field are applied to the atomic configuration. The light-matter interaction leads to enhanced the magneto-optical rotation.

First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers.

Designing van der Waals (vdW) heterostructures of two-dimensional materials is an efficient way to realize amazing properties as well as open up opportunities for applications in solar energy conversion, nanoelectronic and optoelectronic devices. The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations. Both binding energy and thermal stability spectra calculations confirm the stability of these heterostructures.

Transposable elements that have recently been mobile in the human genome.

Background: Transposable elements (TE) comprise nearly half of the human genome and their insertions have profound effects to human genetic diversification and as well as disease. Despite their abovementioned significance, there is no consensus on the TE subfamilies that remain active in the human genome. In this study, we therefore developed a novel statistical test for recently mobile subfamilies (RMSs), based on patterns of overlap with > 100,000 polymorphic indels.

Type-I band alignment of BX-ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study.

In this work, we perform first-principles calculations to examine the electronic, optical and photocatalytic properties of the BX-ZnO (X = As, P) heterostructures. The interlayer distance and binding energy of the most energetically favorable stacking configuration are 3.31 Å and -0.

van der Waals heterostructures based on MSSe (M = Mo, W) and graphene-like GaN: enhanced optoelectronic and photocatalytic properties for water splitting.

The geometric structure, electronic, optical and photocatalytic properties of MSSe-g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing first-principles calculations. We find that the MoSSe-g-GaN heterostructure exhibits type-II band alignment for all stacking patterns. While the WSSe-g-GaN heterostructure forms the type-II or type-I band alignment for the stacking model-I or model II, respectively.

Electronic and photocatalytic properties of two-dimensional boron phosphide/SiC van der Waals heterostructure with direct type-II band alignment: a first principles study.

Designing van der Waals (vdW) heterostructures of two-dimensional materials is an efficient way to realize amazing properties as well as opening opportunities for applications in solar energy conversion and nanoelectronic and optoelectronic devices. In this work, we investigate the electronic, optical, and photocatalytic properties of a boron phosphide-SiC (BP-SiC) vdW heterostructure using first-principles calculations. The relaxed configuration is obtained from the binding energies, inter-layer distance, and thermal stability.

Van der Waals heterostructures of SiC and Janus MSSe (M = Mo, W) monolayers: a first principles study.

Favorable stacking patterns of two models with alternative orders of chalcogen atoms in SiC-MSSe (M = Mo, W) vdW heterostructures are investigated using density functional theory calculations. Both model-I and model-II of the SiC-MSSe (M = Mo, W) vdW heterostructures show type-II band alignment, while the spin orbit coupling effect causes considerable Rashba spin splitting. Furthermore, the plane-average electrostatic potential is also calculated to investigate the potential drops across the heterostructure and work function.

A first-principles study of electronic structure and photocatalytic performance of GaN-MX (M = Mo, W; X= S, Se) van der Waals heterostructures.

Modeling novel van der Waals (vdW) heterostructures is an emerging field to achieve materials with exciting properties for various devices. In this paper, we report a theoretical investigation of GaN-MX (M = Mo, W; X= S, Se) van der Waals heterostructures by hybrid density functional theory calculations. Our results predicted that GaN-MoS, GaN-MoSe, GaN-WS and GaN-WSe van der Waals heterostructures are energetically stable.

Correction: CsNaGaBr: a new lead-free and direct band gap halide double perovskite.

[This corrects the article DOI: 10.1039/D0RA01764G.].

CsNaGaBr: a new lead-free and direct band gap halide double perovskite.

In this work, we have studied new double perovskite materials, A BBX , where A = Cs, B = Li, Na, B = Al, Ga, In, and X . We used the all electron full-potential linearized augmented plane wave (FP-LAPW+lo) method within the framework of density functional theory. We used the mBJ approximation and WC-GGA as exchange-correlation functionals.

Electronic properties and enhanced photocatalytic performance of van der Waals heterostructures of ZnO and Janus transition metal dichalcogenides.

Vertical stacking of two-dimensional materials into layered van der Waals heterostructures has recently been considered as a promising candidate for photocatalytic and optoelectronic devices because it can combine the advantages of the individual 2D materials. Janus transition metal dichalcogenides (JTMDCs) have emerged as an appealing photocatalytic material due to the desirable electronic properties. Hence, in this work, we systematically investigate the geometric features, electronic properties, charge density difference, work function, band alignment and photocatalytic properties of ZnO-JTMDC heterostructures using first-principles calculations.

Theoretical exploration of the potential applications of Sc-based MXenes.

Herein, we systematically explored the electronic properties of Sc-based MXenes via first-principles calculations, with the aim to extend their applicability. OH-Functionalized carbides and OH/SH-terminated nitrides manifest ultralow work functions, potential in field-effect transistors. Furthermore, we identified three novel semiconductors (ScCCl, ScC(SH), and ScNO).