Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations

Abstract

The electronic band structure, density of states, dielectric function, optical absorption, and infrared spectrum of cubic BaSnO3 were simulated using density functional theory, within both the local density and generalized gradient approximations, LDA and GGA, respectively. Dielectric optical permittivities and polarizabilities at ω=0 and ω=∞ were also estimated. Indirect band gaps E(R→Γ) of 1.01 eV (LDA) and 0.74 eV (GGA) were found, which are smaller than the experimental one (≈3.1 eV). A comparison of the calculated cubic BaSnO3 band gap with those of others stannates ASnO3 (A = Ca, Sr, Cd) already published highlights their dependence on each crystal profile. The cubic BaSnO3 effective masses of electrons and holes were computed by parabolic fittings along different directions at the conduction band minimum and valence band maximum, being anisotropic for both electrons and holes. The experimental band gap and calculated effective masses confirm the semiconductor character of cubic BaSnO3. Finally, the vibrational normal modes and the infrared spectrum of cubic BaSnO3 were obtained and assigned.

Indications of strong neutral impurity scattering in Ba(Sn,Sb)O3single crystals

“…It is also worth mentioning that the recently predicted effective mass of BaSnO 3 becomes even smaller, i.e., 0.06m 0 (Ref. 35) and 0.20m 0 (Ref. 36), which were obtained by the generalized gradient approximation or a specific hybrid-functional method, respectively.…”

Effect of oxygen pressure on the structural and optical properties of BaSnO3 films prepared by pulsed laser deposition method

“…Perovskites with the general formula MSnO3 (M = Ba, Sr, Ca and Pb) have found wide variety of applications [1].…”

Growth and physical properties of Ba1-xLaxSnO3films grown on SrTiO3substrates by sol-gel method

“…The crystalline structure of the BLSO films was analyzed by X-ray diffraction (XRD) using Cu Ka radiation The cell constant of the films was calculated to be 4.095 Å, which agrees well with the theoretical lattice parameters of cubic BaSnO 3 from DFT-LDA (4.055 Å) and DFT-GGA (4.142 Å) computations [10] . x=0.08.…”