相关论文: Predicting the Energetic Stabilization of Janus-Mo…

The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…

The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified…

The interlayer coupling in van der Waals heterostructures governs a variety of optical and electronic properties. The intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs) offers a simple and versatile approach to tune…

The discrepancy between the bright theoretical projections for two-dimensional (2D) Janus structures and the lack of experimental realisation of these structures motivated us to study the effect of structural disorder on the stability of…

Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…

We study the electronic response of Janus transition metal dihalide (TMH) nanotubes to mechanical deformations using Kohn-Sham density functional theory. Specifically, considering twelve armchair and zigzag Janus TMH nanotubes that are…

Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…

Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as…

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of…

The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…

Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of…

Due to their great potential in electronics, optoelectronics and piezoelectronics, Janus transition metal dichalcogenide (TMD) monolayers have attracted increasing research interest, the MoSSe of which with sandwiched S-Mo-Se structure has…

Janus MoSSe monolayers were recently synthesised by replacing S by Se on one side of MoS$_2$ (or vice versa for MoSe$_2$). Due to the different electronegativity of S and Se these structures carry a finite out-of-plane dipole moment. As we…

The orthorhombic crystal structure of the MgSnN$_2$ compound with Pna2$_1$ symmetry has been investigated as a low-cost, non-toxic material for photovoltaic (PV) applications using density functional theory (DFT) and spectroscopic limited…

Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…

Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…

Manganese sulfide (MnS) is a p-type magnetic semiconductor whose physicochemical properties are sensitive to nanocrystal (NC) morphology, yet the thermodynamic driving forces governing morphology across MnS polymorphs remain poorly…

The Al-Ga intermixing at Al(Ga)N/GaN interfaces in nanowires and the chemical inhomogeneity in AlxGa1-xN/AlN nanodisks (NDs) are attributed to the strain relaxation process. This interpretation is supported by the three-dimensional strain…

In the present work, a thin film was deposited on quartz substrate by reactive RF magnetron sputtering of high purity (99.999%) aluminium target using ultra-high pure (Ar + N2) gas mixture. The percentage ratio of Ar and N2 in the gas…

We report the electrochemical investigation of 5% Al doped MoS$_2$@rGO composite as a high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman spectroscopy and high-resolution transmission electron microscopy…