Electric field modulated electronic, thermoelectric and transport properties of 2D tetragonal silicene and its nanoribbons.

Using both first principles and analytical approaches, we investigate the role of a transverse electric field in tuning the electrical, thermoelectric, optical and transport properties of a buckled tetragonal silicene (TS) structure. The transverse electric field transforms the linear spectrum to parabolic at the Fermi level and opens a band gap. The gap is similar at the two Dirac points present in the irreducible Brillouin zone of the TS structure and increases in proportion to the applied field strength. However, a sufficiently strong electric field converts the system into a metallic one. A comparable band opening is also seen in the TS nanoribbons. Electric field-induced semiconducting nature improves its thermoelectric properties. Estimated Debye temperature reveals its superiority over graphene in terms of thermoelectric performance. The optical response of the structures is very asymmetric. Large values of imaginary and real components of the dielectric function are seen. The absorption frequency lies in the UV region. Plasma frequencies are identified and are red-shifted with the applied field. The current-voltage characteristics of the symmetric type nanoribbons show oscillation in current whereas the voltage-rectifying capability of anti-symmetric type nanoribbons under a transverse electric field is interesting.

Non-equivalent nature of acetylenic bonds in typical square graphynes and intricate negative differential resistance characteristics.

The role of acetylenic linkage in determining the exotic band structures of 4, 12, 2- and 4, 12, 4- graphynes is reported. The Dirac bands, as confirmed by both density functional theory and tight-binding calculations, are robust and stable over a wide range of hopping parameters betweensp-sp-hybridized carbon atoms. The shifting of the crossing points of the Dirac bands along thek-path of these two square graphynes is found to be in opposite direction with the hopping along with the acetylenic bond. A real space decimation scheme has also been adopted for understanding this interesting behavior of the band structure of these two graphynes. The condition for the appearance of a nodal ring in the band structure has been explored and critically tested by appropriate Boron-Nitrogen doping. Moreover, both the graphynes exhibit negative differential resistance in their current-voltage characteristics, with 4, 12, 2- graphynes showing superiority.

Electronic and transport property of two-dimensional boron phosphide sheet.

Using density functional theory (DFT) approach, we have investigated the effect of strain on the electronic properties of two-dimensional (2D) boron phosphide (BP) sheet. With the increase in uniaxial and biaxial tensile strain band gap increases while band gap decreases and becomes metallic with the increase in uniaxial and biaxial compressive strain. Electrical and thermal transport properties of zigzag and armchair 2D BP sheets have been explored using nonequilibrium Green's function formalism (NEGF) and the changes in the nature of I-V characteristics with the application of strain have been reported. The magnitude of the current decreases with the increase of strain value along transport direction for both zigzag and armchair 2D BP sheets. For unstrained systems, the magnitude of current is nearly same for both zigzag and armchair 2D BP sheets. However, for a particular strain value, magnitude of current is more for zigzag sheet compared to armchair sheet. Though both zigzag and armchair 2D BP sheets have reasonably high ZTe which confirms its potentiality for designing efficient thermoelectric material but zigzag sheet is more preferable for thermoelectric application compared to armchair sheet due to its higher ZTe in comparison to armchair sheet.

Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family.

In this paper, we have investigated the thermoelectric properties of BN-doped graphynes and compared them with respect to their pristine counterpart using first-principles calculations. The effect of temperature on the thermoelectric properties has also been explored. Pristine γ-graphyne is an intrinsic band gap semiconductor and the band gap significantly increases due to the incorporation of boron and nitrogen atoms into the system, which simultaneously results in high electrical conductivity, a large Seebeck coefficient, and low thermal conductivity. The Seebeck coefficient for all these systems is significantly higher than that of conventional thermoelectric materials, suggesting their potential in thermoelectric applications. Among all the considered systems, the "graphyne-like BN sheet" has the highest electrical conductance and lowest thermal conductance, ensuring its superiority in thermoelectric properties over the other studied systems. We find that a maximum full ZT of ∼6 at room temperature is accessible in the "graphyne-like BN sheet".

Theoretical study of electronic transport through P-porphyrin and S-porphyrin nanoribbons.

Electronic transport through P-porphyrin and S-porphyrin nanoribbons have been studied by using nonequilibrium Green's function formalism (NEGF) combined with density functional theory (DFT) method. Band structure of both nanoribbons shows metallic behavior and bands near the Fermi level contain π character contributed by py orbital. Both nanoribbons exhibit metal-like conduction at extreme low bias. A remarkable negative differential resistance (NDR) effect is observed for both nanoribbons which is further explained with the evolution of transmission peak within energy bias window (EBW), and overlap of energy states of left and right electrodes. The low bias NDR phenomena of our proposed devices could be used in designing NDR devices including frequency multipliers, memory, and fast switches.

The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis.

Density functional theory (DFT) combined with nonequilibrium Green's function (NEGF) formalism are used to investigate the effects of substitutional doping by nitrogen and sulfur on transport properties of AGNR-pentalene-AGNR nanojunction. A considerable spin filtering capability in a wide bias range is observed for all systems, which may have potential application in spintronics devices. Moreover, all model devices exhibit a negative differential effect with considerable peak-to-valley ratio. Thus, our findings provide a way to produce multifunctional spintronic devices based on nitrogen and sulfur doped pentalene-AGNR nanojunctions. The underlying mechanism for this interesting behavior was exposed by analyzing the transmission spectrum as well as the electrostatic potential distribution. In addition, a system doped with an odd number of dopant shows a rectifying efficiency comparable to other systems. The above findings strongly imply that such a multifunctional molecular device would be a useful candidate for molecular electronics. Graphical abstract The graphene-pentalene-graphene molecular junction.

Molecular targets of gambogic acid in cancer: recent trends and advancements.

Natural compounds have been known as biosafety agents for their significant clinical and biological activity against dreadful diseases, including cancer, cardiovascular, and neurodegenerative disorders. Gambogic acid (GA), a naturally occurring xanthone-based moiety, reported from Garcinia hanburyi tree, is known to perform numerous intracellular and extracellular actions, including programmed cell death, autophagy, cell cycle arrest, antiangiogenesis, antimetastatic, and anti-inflammatory activities. In addition, GA-based synergistic approaches have been proven to enhance the healing strength of existing chemotherapeutic agents along with lesser side effects. The present review uncovers the bio-therapeutic potential of gambogic acid along with the possible mechanistic interactions of GA with its recognized cellular targets.