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Over the last decade, we have been witnessing the rise of two-dimensional (2D) materials. Several 2D materials with outstanding properties have been theoretically predicted and experimentally synthesized. 2D materials are good candidates for sensing and detecting various biomolecules because of their extraordinary properties, such as a high surface-to-volume ratio. Silicene and germanene are the monolayer honeycomb structures of silicon and germanium, respectively. Quantum simulations have been very effective in understanding the interaction mechanism of 2D materials and biomolecules and may play an important role in the development of effective and reliable biosensors. This article focuses on understanding the interaction of DNA/RNA nucleobases with silicene and germanane monolayers and obtaining the possibility of using silicene and germanane monolayers as a biosensor for DNA/RNA nucleobases’ sequencing using the first principle of Density Functional Theory (DFT) calculations with van der Waals (vdW) correction and nonequilibrium Green’s function method. Guanine (G), Cytosine (C), Adenine (A), Thymine (T), and Uracil (U) were examined as the analytes. The strength of adsorption between the DNA/RNA nucleobases and silicene and germanane is G > C > A > T > U. Moreover, our recent work on the investigation of Au- and Li-decorated silicene and germanane for detection of DNA/RNA nucleobases is presented. Our results show that it is possible to get remarkable changes in transmittance due to the adsorption of nucleobases, especially for G, A, and C. These results indicate that silicene and germanene are both good candidates for the applications in fast sequencing devices for DNA/RNA nucleobases. Additionally, our present results have the potential to give insight into experimental studies and can be valuable for advancements in biosensing and nanobiotechnology.

The structural, electronic and optical properties of CuBX 2 (X=S,Se,Te) chalcopyrite semiconductors have been studied using the full potential (linearized) augmented plane wave (FP(L)APW) method based on the density functional theory (DFT) within the Yukawa Screened-PBE0 (YS-PBE0) hybrid function as implemented in the WIEN2k. We have found that our calculated structural and electronic parameters such as lattice parameter, tetragonal ratio, anion displacement and energy band gap are in very good agreement with previous experimental results. We have also presented real and imaginary part of the dielectric function, refractive index and absorption coefficients to describe optical properties of calculated chalcopyrite semiconductors. Furthermore, the phonon dispersion curves and corresponding density of states have been studied by using a linear response approach based on the density functional perturbation theory implemented in the Quantum Espresso code. Finally, the transport properties such as Seebeck coefficient, thermal and electrical conductivity and the figure of merit for these materials have been calculated using the semi-classical Boltzmann theory as implemented in the BoltzTraP code.

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