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In this paper, the structural, electronic and optical properties of tin-monoxide and the impact of Indium (In) doping into tin-monoxide are computed by Local Density Approximation (LDA) under density function theory (DFT) framework. The…

The interlayer bonding in two dimensional materials is particularly important because it is not only related to their physical and chemical stability but also affects their mechanical, thermal, electronic, optical, and other properties. To…

The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…

We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…

We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of $T_c=8.5\pm 1.8$ K using ab-initio molecular dynamics (MD), that is close to the value of the elastic energy…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…

2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…

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…

Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…

Tin monoxide is an interesting two-dimensional material because of the rare oxide semiconductor with bipolar conductivity. However, the lower room temperature mobility limits the applications of SnO in the future. Thus, we systematically…

Two-dimensional (2D) antimony, so-called antimonene, can form antimonene oxide when exposed to air. We present different types of single- and few-layer antimony oxide structures, based on density functional theory (DFT) calculations.…

We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…

Atomically thin two-dimensional (2D) semiconductors are extensively investigated for opto-electronic applications that require strong light-matter interactions. In view of such applications, it is essential to understand how…

We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…

The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…