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Two-dimensional (2D) materials have aroused considerable research interests owing to their potential applications in nanoelectronics and optoelectronics. Thermodynamic stability of 2D structures inevitably affects the performance and power…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…
Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated…
Using molecular dynamics simulations and first principles calculations, we have studied the structure and mechanical strength of tilt grain boundaries in graphene sheets that arise during CVD growth of graphene on metal substrates.…
The electronic and the structural properties of two dimensional van der Waals metal/semiconductor heterostructures have been investigated through first-principles calculations. We have considered the recently synthesized borophene [Science…
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…
The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…
In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12) cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
The study of graphene, since its discovery around 2004, is possibly the largest and fastest growing field of research in material science, because of its exotic mechanical, thermal, electronic, optical and chemical properties. The studies…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
The structure and microstrucutre of fully-strained BiCrO3 thin films have been investigated by X-rays diffraction and transmission electron microscopy, at room temperature. Interestingly, three structural variants are simultaneously…
We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…
The thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break…