Zinc telluride is a versatile wide band gap semiconductor used in many applications.But it has certain limitations like large dimensions and large band gaps.Introducing alkali metal to its bulk lattice(3D)can reduce i...Zinc telluride is a versatile wide band gap semiconductor used in many applications.But it has certain limitations like large dimensions and large band gaps.Introducing alkali metal to its bulk lattice(3D)can reduce its dimensions and lanthanide can produce a red shift in the energy gap by converting it into quaternary compounds.The alkali and lanthanide incorporated quaternary zinc tellurides CsLnZnTe_(3)(Ln=La,Pr,Nd and Sm)form layered crystal structure in which_(∞)^(2)[LnZnTe_(3)]-layers are separated by Cs+layer.The famous lanthanide contraction is experimental both from lattice constants and bond lengths.The calculated band gaps are 2.26,2.28,2.12,2.05 eV for CsLaZnTe_(3),CsPrZnTe_(3),CsNdZnTe_(3) and CsSmZnTe_(3),respectively.These compounds show direct band gap nature.The energy band gaps of these compounds have not been evaluated yet both experimentally and theoretically.Energy loss functions,refractive index and dielectric functions were also calculated to explore the potential applications of CsLnZnTe_(3) in optoelectronic devices.展开更多
Structural geometry, electronic band gaps, density of states, optical and mechanical properties of double perovskite halides Cs2InBiX6(X = F, Cl, Br, I) are investigated using the density functional theory. These comp...Structural geometry, electronic band gaps, density of states, optical and mechanical properties of double perovskite halides Cs2InBiX6(X = F, Cl, Br, I) are investigated using the density functional theory. These compounds possess genuine perovskite stoichiometry, evaluated using various geometry-based indices like tolerance factor, octahedral factor, and formation energy. The fundamental electronic band gaps are direct and valued in the range 0.80–2.79 e V. These compounds have narrow band gaps(except Cs2InBiX6) due to strong orbital coupling of the cations. The valence band maximum and conduction band minimum are confirmed to be essentially of In 5 s and Bi 6 p characters, respectively. The splitting of Bi 6 p bands due to strong spin-orbit coupling causes reduction in the band gaps. These compounds have large dispersion in their bands and very low carrier effective masses. The substitution of halogen atoms has great influence on the optical properties. The mechanical properties reveal that Cs2InBiX6(X = F, Cl, Br, I) satisfy the stability criteria in cubic structures.展开更多
基金the Deanship of Scientific Research at King Khalid University for funding this work through research groups program under grant number(RGP.2/141/43)。
文摘Zinc telluride is a versatile wide band gap semiconductor used in many applications.But it has certain limitations like large dimensions and large band gaps.Introducing alkali metal to its bulk lattice(3D)can reduce its dimensions and lanthanide can produce a red shift in the energy gap by converting it into quaternary compounds.The alkali and lanthanide incorporated quaternary zinc tellurides CsLnZnTe_(3)(Ln=La,Pr,Nd and Sm)form layered crystal structure in which_(∞)^(2)[LnZnTe_(3)]-layers are separated by Cs+layer.The famous lanthanide contraction is experimental both from lattice constants and bond lengths.The calculated band gaps are 2.26,2.28,2.12,2.05 eV for CsLaZnTe_(3),CsPrZnTe_(3),CsNdZnTe_(3) and CsSmZnTe_(3),respectively.These compounds show direct band gap nature.The energy band gaps of these compounds have not been evaluated yet both experimentally and theoretically.Energy loss functions,refractive index and dielectric functions were also calculated to explore the potential applications of CsLnZnTe_(3) in optoelectronic devices.
文摘Structural geometry, electronic band gaps, density of states, optical and mechanical properties of double perovskite halides Cs2InBiX6(X = F, Cl, Br, I) are investigated using the density functional theory. These compounds possess genuine perovskite stoichiometry, evaluated using various geometry-based indices like tolerance factor, octahedral factor, and formation energy. The fundamental electronic band gaps are direct and valued in the range 0.80–2.79 e V. These compounds have narrow band gaps(except Cs2InBiX6) due to strong orbital coupling of the cations. The valence band maximum and conduction band minimum are confirmed to be essentially of In 5 s and Bi 6 p characters, respectively. The splitting of Bi 6 p bands due to strong spin-orbit coupling causes reduction in the band gaps. These compounds have large dispersion in their bands and very low carrier effective masses. The substitution of halogen atoms has great influence on the optical properties. The mechanical properties reveal that Cs2InBiX6(X = F, Cl, Br, I) satisfy the stability criteria in cubic structures.
