Related papers: Realized Stable BP-N at Ambient Pressure by Phosph…
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
Negative Poisson's ratio (NPR) materials have attracted tremendous interest due to their unusual physical properties and potential applications. Certain two-dimensional (2D) monolayer materials have also been found to exhibit NPR and the…
To minimize parasitic doping effects caused by uncontrolled material adsorption, graphene is often investigated under vacuum. Here we report an entirely unexpected phenomenon occurring in vacuum systems, namely strong n-doping of graphene…
Black Phosphorus (BP) is an excellent material for post graphene era due to its layer dependent band gap, high mobility and high Ion/Ioff. However, its poor stability in ambient poses a great challenge in its practical and long-term usage.…
Polystyrene-based phosphorene nanocomposites were prepared by a solvent blending procedure allowing the embedding of black phosphorus (BP) nanoflakes in the polymer matrix. Raman spectroscopy, X Ray Diffraction and TEM microscopy were…
We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that…
Black phosphorus (bP) is the second known elemental allotrope with a layered crystal structure that can be mechanically exfoliated down to atomic layer thickness. We have fabricated bP naked quantum wells in a back-gated field effect…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…
Two-dimensional (2D) materials have aroused considerable research interests owing to their potential applications in nanoelectronics and optoelectronics. Thermodynamic stability of 2D structures inevitably affects the performance and power…
To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the energetic stability of N-doped graphene with vacancies and Stone-Wales (SW) defect by performing the density functional theory…
Accessing metastable structural states in high-entropy alloys offers a promising route to tailor material properties, yet the use of high pressure to engineer such states remains underexplored. Here, we report the pressure-driven synthesis…
Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Organic thermoelectrics are attractive for the fabrication of flexible and cost-effective thermoelectric generators (TEGs) for waste heat recovery, in particular by exploiting large-area printing of polymer conductors. Efficient TEGs…
We report the discovery of a new class of molecular phases of solid nitrogen at high pressures and temperatures by Raman and infrared spectroscopy and powder x-ray diffraction. Unlike the molecular phases consisting of disk- and sphere-like…
PH3 is studied to understand the superconducting transition and responsible stoichiometry under high pressure by means of Raman, IR, and x-ray diffraction (XRD) measurements, and theoretical calculations. It is found PH3 is stable up to…
Stanene is a quantum spin hall insulator and a promising material for electronic and optoelectronic devices. Density functional theory (DFT) calculations are performed to study the band gap opening in stanene by elemental mono- (B, N) and…
We report high pressure Raman, synchrotron x-ray diffraction and electrical transport studies on Weyl semimetals NbP and TaP along with first-principles density functional theoretical (DFT) analysis. The frequencies of first-order Raman…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…