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.

First principle calculations with generalized gradient approximation were carried out to analyse the electronic and optical properties of armchair and zigzag graphyne nanotubes (GNTs). The possible application of these NTs in optoelectronic devices was also investigated. The GNTs were doped with boron (B) and nitrogen (N) atoms and the resulting band gap tuning was studied with respect to the B/N substitution site and increasing diameter of the NTs. The basis of this variation was examined using the partial density of states and crystal orbital Hamilton population analysis. A decreasing trend in the optical response was seen with an increase in the diameter of the NTs. The reported systems showed anisotropic behaviour in the low-energy region. The origin of the optical responses was monitored from the infrared to the UV region depending on the doping site of the B/N. As a result of the large band gap, low reflectivity and low refractive index, B/N GNTs have been established as a suitable system for novel optoelectronic devices. The strong absorption peaks in the UV region mean that they are a good choice for use in UV light protection.

This work reports a detailed and systematic theoretical study of the anisotropic thermoelectric properties of bulk Germanium Sulfide (GeS) in its orthorhombic Pnma phase. Density functional theory (DFT), employing the generalized gradient approximation (GGA), has been used to examine the structural and electronic band structure properties of bulk GeS. Electronic transport properties have been studied by solving semiclassical Boltzmann transport equations. A machine-learning approach has estimated the temperature-dependent lattice part of thermal conductivity. The study reveals that GeS has a direct band gap of 1.20 eV. Lattice thermal conductivity is lowest along crystallographic a-direction, with a minimum of ∼0.98 Wm-1K-1 at 700 K. We have obtained the maximum figure of merit (ZT) ∼ 0.73 at 700 K and the efficiency ∼7.86% in a working temperature range of 300 K - 700 K for pristine GeS along crystallographic a-direction.

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”.