Related papers: Predicting a Two-dimensional P2S3 Monolayer: A Glo…
Two-dimensional atomic crystals are extensively studied in recent years due to their exciting physics and device applications. However, a molecular counterpart, with scalable processability and competitive device performance, is still…
One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
The correlation between the transport properties and structural degrees of freedom of conducting polymers is a central concern in both practical applications and scientific research. In this study, we demonstrated the existence of…
Phosphorene, a new two-dimensional (2D) semiconductor, has received much interest due to its robust direct band gap and high charge mobility. Currently, however, phosphorene can only be produced by mechanical or liquid exfoliation, and it…
Molybdenum disulfide (MoS$_2$) is a promising candidate for 2D nanoelectronic devices, that shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS$_2$ upon both compressive and tensile strains…
We predict a stable density-waves-type supersolid phase of a dilute gas of tilted dipolar bosons in a two-dimensional (2D) geometry. This many-body phase is manifested by the formation of the stripe pattern and elasticity coexisting…
Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
Two-dimensional (2D) semiconductors are promising candidates for scaled transistors because they are immune to mobility degradation at the monolayer limit. However, sub-10 nm scaling of 2D semiconductors, such as MoS2, is limited by the…
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Molybdenum disulfide (MoS$_2$) is a promising material for making two-dimensional crystals and flexible electronic and optoelectronic devices at the nanoscale. MoS$_2$ flakes can show high mobilities and have even been integrated in…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
Phosphorene, an elemental 2D material, which is the monolayer of black phosphorus, has been mechanically exfoliated recently. In its bulk form, black phosphorus shows high carrier mobility (~10000 cm2/Vs) and a ~0.3 eV direct bandgap.…
Two-dimensional (2D) semiconductors have attracted tremendous interests as natural passivation and atomically thin channels that could facilitate continued transistor scaling. However, air-stable 2D semiconductors with high performance were…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Preparation of high-quality two-dimensional (2D) transition metal dichalcogenides (TMDCs) is the precondition for realizing their applications. However, the synthesized 2D TMDCs (e.g., MoS$_2$) crystals suffer from low quality due to the…
Layered magnetic transition-metal thiophosphate NiPS3 has unique two-dimensional (2D) magnetic properties and electronic behavior. The electronic band structure and corresponding magnetic state are expected to sensitive to the interlayer…