相关论文: Structure and Stability of Two Dimensional Phospho…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…
Recent success in synthesizing two-dimensional borophene on silver substrate attracts strong interest in exploring its possible extraordinary physical properties. By using the density functional theory calculations, we show that borophene…
MXenes, a family of two-dimensional transition metal carbides and nitrides, have various tunable physical and chemical properties. Their diverse prospective applications in electronics and energy storage devices have triggered great…
Phosphorene is a single elemental two-dimensional semiconductor that has quickly emerged as a high mobility material for transistors and optoelectronic devices. In addition, being a 2D material, it can sustain high levels of strain,…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…
Two dimensional multiferroics inherit prominent physical properties from both low dimensional materials and magnetoelectric materials, and can go beyond their three dimensional counterparts for their unique structures. Here, based on…
Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for…
The structural and chemical degradations of phosphorene severely limit its practical applications despite the enormous promise. In this regard, we investigate a plethora of microscopic kinetic mechanisms and develop a degradation phase…
We theoretically study photon transmission and mechanical ground state cooling in a two-dimensional optomechanical system that is formed of a suspended graphene sheet on an one-dimensional optomechanical crystal. When the frequencies of…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic half-metals, while other structures have antiferromagnetic…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
Using density functional theory implemented within the generalized gradient approximation, a new non-magnetic insulating ground state of solid oxygen is proposed and found to be energetically favored at pressures corresponding to the…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
The ferroelectricity in $\mathrm{HfO}_2$ thin films is widely attributed to the formation of a polar orthorhombic phase named OIII phase. However, the complexity of OIII phase originated from its low symmetry becomes an obstacle for…
The interplay between dimensionality and anisotropicity leads to intriguing optoelectronic properties and exciton dynamics in low dimensional semiconductors. In this study we use nanostructured phosphorene as a prototypical example to…
Structural, electronic, ferroelectric, and optical properties of two-dimensional (2D) BiN monolayer material with phosphorene-like structure are studied in terms of the density functional theory and modern Berry phase ferroelectric method.…