相关论文: Defect-driven tunable electronic and optical prope…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Recently, Bafekry et al. [Appl. Phys. Lett. 119, 142102 (2021)] reported their density functional theory (DFT) results on the elastic constants of a novel C6N7 monolayer. They predicted a very soft elastic modulus of 36.29 GPa for the C6N7…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
Silicon carbide (SiC) has attracted significant attention as a promising quantum material due to its ability to host long-lived, optically addressable color centers with solid-state photonic interfaces. The CMOS compatibility of 4H-SiCOI…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
PbSe, a predicted two-dimensional (2D) topological crystalline insulator (TCI) in the monolayer limit, possess excellent thermoelectric and infrared optical properties. Native defects in PbSe take a crucial role for the applications.…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
The outstanding demonstration of quantum confinement in Si nanocrystals (Si NC) in a SiC matrix requires the fabrication of Si NC with a narrow size distribution. It is understood without controversy that this fabrication is a difficult…
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…
Graphene has attracted increasing interests due to its remarkable properties, however, the zero band gap of monolayer graphene might limit its further electronic and optoelectronic applications. Herein, we have successfully synthesized…
Two dimensional (2D) transition-metal dichalcogenide (TMD) based semiconductors have generated intense recent interest due to their novel optical and electronic properties, and potential for applications. In this work, we characterize the…
The monolayer WSe2 is interesting and important for future application in nanoelectronics, spintronics and valleytronics devices, because it has the largest spin splitting and longest valley coherence time among all the known monolayer…
Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By…
Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…
We show that patterned defects can be used to disrupt the sub-lattice symmetry of graphene so as to open up a band gap. This way of modifying graphene's electronic structure does not rely on external agencies, the addition of new elements…
Novel two-dimensional (2D) emergent fermions and negative Poisson's ratio in 2D materials are fascinating subjects of research. Here, based on first-principles calculations and theoretical analysis, we predict that the hexacoordinated…
Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…
Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
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…