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[Display omitted] • The materials are stable double perovskites by tolerance factor and formation energy. • The studied materials are all direct and quasi-direct semiconductors. • Tl 2 PdBr 6 is regarded as a potential candidate for single junction solar absorber. The structural stability, energy band and photoelectric properties of vacancy- ordered double halide perovskites A 2 BX 6 (A = In, Tl; B = Pd, Pt; X = Cl, Br, I) are studied in detail by first principles in this paper. The results show that these materials have suitable tolerance factor, negative formation energy and good phonon spectrum, which indicates that they have structural stability. These materials are all semiconductors with band gaps varying from 0.328 eV and 3.238 eV via HSE06 hybrid functional. All the materials have direct or quasi-direct band structures, which are beneficial for carrier generation. These materials have small reflectance and large absorption coefficients for visible - infrared light, especially in the ultraviolet region where the absorption coefficient is very large. The absorption coefficient of the material is obviously improved when the anion X changes from Cl to Br to I. Making a comprehensive analysis of absorption coefficient, transmittance and bandgap values, Tl 2 PdBr 6 is regarded as a potential candidate for solar absorber in single junction solar cells, while In 2 PtCl 6 and Tl 2 PtCl 6 may be applied in transparent conductor films. [ABSTRACT FROM AUTHOR]

[Display omitted] • The geometric structures and vibration attribution analysis of 6MP, C60 and C59-X (X = Si, Al, Ti) were optimized by DFT B3LYP/6-311G(d,p) method. • The geometric structures of C60-6MP and C59-X-6MP(X = Si, Al, Ti) complexes were optimized by DFT B3LYP-D3(BJ)/6-311G(d,p) method. • The binding energies of C60-6MP and C59-X-6MP(X = Si, Al, Ti) complexes were calculated using DFT M06-2X-D3/6-311+G(2d,p) method. • The solvation energies of C60-6MP and C59-X-6MP(X = Si, Al, Ti) complexes were calculated using DFT M05-2X/ 6-31G (d) method. • Use Multiwfn software to do topological analysis of Atoms-in-molecules (AIM) of the complexs. C60 fullerenes are often used as drug carriers because of their unique geometric structure and electronic properties. To investigate whether C60 fullerenes can be used as a drug delivery system for 6-mercaptopurine (6MP), we calculated the binding energy and the solvation energy of C60-6MP complexe using density functional theory (DFT). In order to explore whether doping atoms with different properties can change the adsorption performance of 6MP on C60, we replaced one carbon atom of C60 with three different atoms of Si, Al and Ti. The results showed that the binding energy of C59-X-6MP(X = Si, Al, Ti) complexes are higher than C60-6MP complexe, and the solvation energy are lower, which indicating that doping can improve the drug delivery characteristics of C60 to make it easier to release the drug. In addition, in different atom doped fullerenes, the doped transition metal Ti fullerene is more suitable as 6MP carrier. This study provides a theoretical basis for the design of 6MP anticancer drugs in the future. [ABSTRACT FROM AUTHOR]