Related papers: First principles study on the oxidation resistance…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristic, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles…
It is highly desirable to search for promising two-dimensional (2D) monolayer materials for deep insight of 2D materials and applications. We use first-principles method to investigate tetragonal perovskite oxide monolayers as 2D materials.…
The application of two-dimensional (2D) semiconductors, such as monolayer MoS2, is limited by the high contact resistance commonly attributed to interfacial barriers at metal contacts. Furthermore, the dependence of electrical conductivity…
Two-dimensional (2D) layered dielectrics offers a compelling route towards the design of next-generation ultimately compact nanoelectronics. Motivated by recent high-throughput computational prediction of LaO$X$ ($X$ = Br, Cl) as an…
We present the evidence of the low defect density at Ge/GeO$_2$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO$_2$ interface to release the stress due to the…
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applications in nanoscale engineering devices under ambient…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
The power and energy consumption of resistive switching devices can be lowered by reducing their active layer dimensions. Efforts to push this low-energy switching property to its limits have led to the investigation of active regions made…
Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects in single layer MoS$_2$ and MoTe$_2$ were studied in situ in…
We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…
Two-dimensional electron systems with fascinating properties exist in multilayers of standard semiconductors, on helium surfaces, and in oxides. Compared to the two-dimensional (2D) electron gases of semiconductors, the 2D electron systems…
Single-layer heterostructures exhibit striking quasiparticle properties and many-body interaction effects that hold promise for a range of applications. However, their properties can be altered by intrinsic and extrinsic defects, thus…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
We report on an extensive structural and electrical characterization of under-gate dielectric oxide insulators Al2O3 and HfO2 grown by Atomic Layer Deposition (ALD). We elaborate the ALD growth window for these oxides, finding that the…
The interface between the insulators LaAlO$_3$ and SrTiO$_3$ accommodates a two-dimensional electron liquid (2DEL) -- a high mobility electron system exhibiting superconductivity as well as indications of magnetism and correlations. While…
Rapidly increasing interest in low-dimensional materials is driven by the emerging requirement to develop nanoscale solid-state devices with novel functional properties that are not available in three-dimensional bulk phases. Among the…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…