相关论文: Structure map of AB$_2$ type 2D materials by high-…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…
Self-assembled topological structures of post-processed two-dimensional materials exhibit novel physical properties distinct from those of their parent materials. Herein, the critical role of desulphurization on self-assembled topological…
Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…
We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic…
Metal halides, particularly MX and MX$_2$ compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic and optoelectronic properties. However, a comprehensive…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part…
Hyperuniform states of matter exhibit unusual suppression of density fluctuations at large scales, contrasting sharply with typical disordered configurations. Various types of hyperuniformity emerge in multicomponent disordered systems,…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
Although two-dimensional (2D) multilayer kagome materials have opened up new windows of opportunity for exploring novel physical properties, their development has been constrained by the scarcity of available material systems. In light of…
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…
Silver and copper monohalides can be viewed as a class of compounds in the neutral zone between predominantly covalent and ionic compounds, thereby exhibiting neither strong ionicity nor strong covalency. We show ab initio calculation…
This study introduces a novel approach to composite design by employing aperiodic monotiles, shapes that cover surfaces without translational symmetry. Using a combined computational and experimental approach, we study the fracture behavior…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…