We investigate a vertically-stacked hybrid photodiode consisting of a thin n-type molybdenum disulfide (MoS2) layer transferred onto p-type silicon. The fabrication is scalable as the MoS2 is grown by a controlled and tunable vapor phase sulfurization process. The obtained large-scale p-n heterojunction diodes exhibit notable photoconductivity which can be tuned by modifying the thickness of the MoS2 layer. The diodes have a broad spectral response due to direct and indirect band transitions of the nanoscale MoS2. Further, we observe a blue-shift of the spectral response into the visible range. The results are a significant step towards scalable fabrication of vertical devices from two-dimensional materials and constitute a new paradigm for materials engineering.

The density functional theory (DFT)-based Becke's three parameter hybrid exchange functional and Lee-Yang-Parr correlation functional (B3LYP) calculations and Born-Oppenheimer molecular dynamics (BOMD) simulations have been performed to understand the stability of different anions inside fullerenes of various sizes. As expected, the stability of anion inside the fullerene depends on its size as well as on the size of the fullerene. Results show that the encapsulation of anions in larger fullerenes (smaller fullerene) is energetically favorable (not favorable). The minimum size of the fullerene required to encapsulate F(-) is equal to C(32). It is found from the results that C(60) can accommodate F(-), Cl(-), Br(-), OH(-), and CN(-). The electron density topology analysis using atoms in molecule (AIM) approach vividly delineates the interaction between fullerene and anion. Although F(-)@C(30) is energetically not favorable, the BOMD results reveal that the anion fluctuates around the center of the cage. The anion does not exhibit any tendency to escape from the cage.

2D metals are emerging materials in the 2D nanomaterials family and a rapid development is seen in the past few years. The properties of material that play a crucial role to determine their application in various fields need to be explored. Herein, a patch consisting of seven to nine coinage metal (Cu, Ag, and Au) atoms is created in the pore of graphene. Electronic properties, work function, and the interaction energy using periodic energy decomposition analysis (pEDA) of the materials are calculated using density functional theory (DFT). Carbon monoxide (CO) adsorption studies on these surfaces are also performed. All the metal atoms are found to align themselves in hexagonal arrangement in the graphene pore. All the materials with an exception of eight‐Au‐patched graphene are found to be metallic. The eight‐Au‐patched graphene is a low bandgap semiconductor exhibiting a direct bandgap of 0.23 eV. CO molecule adsorbs strongly on Cu‐patched surfaces in comparison to Ag‐ and Au‐patched surfaces. The interaction energy of CO is observed to be higher on seven‐Cu‐patched graphene as compared with Ag‐ and Au‐patched graphene.

The massive increase in the amount of carbon dioxide (CO 2 ) in the atmosphere has led to serious environmental problems. One of the best ways to tackle this problem is the CO 2 capture and its utilization as a C1 carbon source for the production of industrially valuable chemicals. But the thermodynamic stability of the CO 2 molecule poses a great challenge in its transformation. Since the last two decades, various metal-based and organic catalysts have been developed for the adsorption and activation of CO 2 . Among all the catalysts the Frustrated Lewis pairs (FLPs) have been shown great potential in CO 2 capture and conversion. Thus, in the present work, Intramolecular Frustrated Lewis pairs (IFLP) based on N-Heterocycles with boron group functionalization at the α-position to N has been theoretically investigated for CO 2 activation. Thorough orbital analysis has been carried out to investigate the reactivity of the proposed catalytic systems. The result shows that the considered IFLPs are capable of activating CO 2 with minimum energy requirements. The CO 2 activation energy range between 8 and 14 kcal/mol. The non-polar solvent was found to be the suitable medium for the reaction. Also, the reversibility of the adducts formed with the IFLPs can be controlled by appropriate substitution at B atom in the IFLPs.atoms in molecule (AIM) theory, density functional theory (DFT), frustrated Lewis pairs (FLP), intramolecular frustrated Lewis pairs (IFLP), natural bond orbitals (NBO)