Related papers: Native Point Defects in Mono-- and Bi--layer Phosp…
A Stillinger-Weber interatomic potential is parameterized for phosphorene. It well reproduces the crystal structure, cohesive energy and phonon dispersion predicted by first-principles calculations. The thermal conductivity of phosphorene…
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…
Low-dimensional materials synthesis based on phosphorus atoms is under intense study, and it is still one of the big challenges. Phosphorene, a monolayer of black phosphorus, is one of the most promising candidates for transistor and…
Black phosphorus exhibits a layered structure similar to graphene, allowing mechanical exfoliation of ultrathin single crystals. Here we demonstrate few-layer black phosphorus field effect devices on Si/SiO$_2$ and measure charge carrier…
Phosphorene, a monolayer of black phosphorus, is a two-dimensional material that lacks a multivalley structure in the Brillouin zone and has negligible spin-orbit coupling. This makes it a promising candidate for investigating the orbital…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. Phosphorene monolayer is a semiconducting system with a dimensional dependent variable range…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ is a double donor,…
Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel…
Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a twodimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Point defects, including atom vacancy, add atom and Stone-Wale defect, close to a (5, 5) single-walled carbon nanotube (SWNT) end were studied by DFT, semi-empirical PM3 method and empirical Brenner Potential. It is found that closer to the…
The ground-state properties and shape evolution of even-even hafnium isotopes ranging from $N=80$ to the neutron dripline are thoroughly examined using Covariant Density Functional Theory (CDFT) with density-dependent effective…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
We report the results of density functional theory (DFT) based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…