First principle calculation of structural, electronic and optical properties of CdS and doped Cdx-1AxS (A=Co, Fe, Ni) compounds

Sunlight driven isotropic β-Bi2O3 with high charge-carrier mobility for the efficient degradation of bisphenol A and phenol

“…54 The effective mass was one of the factors affecting mobility and it was not rigor-ous to simply think that the small effective mass brought about a large migration rate. 55 The temperature, elastic constant, and deformation potential were also important factors affecting mobility. 56 To systematically carry out an experimental and theoretical study about the charge-carriers of β-Bi 2 O 3 was of vital importance.…”

Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb₂SeX₆(X=Cl,Br): a DFT study

“…If the material's shear anisotropy is equal to one, it is isotropic and evenly deformable along all directions of the material's body. Elastic anisotropy occurs when the shear anisotropy is less than or greater than one [10,20,21,41,42]. The anisotropy values of Rb 2 SeCl 6 /Br 6 double perovskite are greater than one for all hydrostatic pressures (0-8 GPa), indicating that they are elastic anisotropy materials.…”

“…The optical properties considered include the following: absorption coefficient (I (ω)), electron energy-loss functions (L (ω)), extinction coefficient (K (ω)), optical conductivity (Re (σ)), reflectivity (R (ω)), and refractive index (n (ω)). The following expressions are utilized in their computation [10,20,21]:…”

“…Long-lasting and successful device applications require mechanically stable compounds. Cubic compounds meet the Born criteria [10,20,21]. The elastic constants C 11 , C 12 , and C 44 are used in this definition.…”

Calculation of lattice vibrational and thermal properties of cadmium sulfide nanocrystal and growth preference of cadmium sulfide powder during microwave‐hydrothermal process

“…Similarly, the E g values of CdS powder and CdS hierarchical hollow sphere are 2.51 and 2.66 eV with the characteristic shift in the spectral photoresponse of 520, 495, and 468 nm, which is in accordance with the E g range of 2.34-2.42 eV for hexagonal CdS particle [32], the E g range of 2.54-2.65 eV for hexagonal CdS QDs with the particle size in the range 8.5-12.5 nm [48] monolayer CdS structure in GGA-mBJ calculation. Thus, it can be inferred that by GGA-mBJ method, the dopants in pure CdS can enhance the absorption capacity within the low energy regions [58].…”