Related papers: Pressure and strain effects on the optical propert…
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…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…
Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…
Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…
The effect of pressure on the zone-center optical phonon modes and the elastic properties of hafnium has been studied by both experimental (Raman scattering) and theoretical (DFT) approaches. It was found an anomaly dependence of the phonon…
Simple cubic (sc) black phosphorus (denoted BP), stable at P>10GPa, seems an ordinary metal. It has electron-phonon-driven superconductivity with Tc 5-10 K. The A17 phase, stable at atmospheric pressure, has a narrow gap, becomes…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
Optical conductivity s(w) of PrRu4P12 has been studied under high pressure to 14 GPa, at low temperatures to 8 K, and at photon energies 12 meV-1.1 eV. The energy gap in s(w) at ambient pressure, caused by a metal-insulator transition due…
CdIn2S4 thiospinel was studied by means of the first principles calculations in both generalized gradient and local density approximations (GGA and LDA). The structural, electronic, optical and elastic properties were calculated in the…
Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…
With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperature of Fe2ScM (M = P and As) compounds under pressure up to 60…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…
The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…
Using the Density Functional Theory (DFT) calculations, we determined the electronic and magnetic properties of a T-phase VS$_2$ bilayer as a function of tensile and compressive strain. First, we determine the ground state structural…
Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…