The electronic structures and optical properties of B, C or N doped BaTiO3

Abstract

The electronic structures and optical properties of Boron, Carbon or Nitrogen doped BaTiO3 are calculated by the first-principles calculations. The doped atoms decrease the band gap of BaTiO3 significantly, which could increase the host material ability to absorb the visible light. The absorption spectrum calculations confirm that both Boron and Carbon-doped BaTiO3 have a favorable performance in the absorption of visible light. However, Nitrogen-doped BaTiO3 doesn’t present the improvement. BaTiO3 doped with Boron or Carbon is expected to be a new class of perovskite materials for the field of solar energy.

First principles study for band engineering of KNbO3 with 3d transition metal substitution

“…Recently researchers have made further efforts in exploring inorganic perovskite CsPbI 3 for photovoltaic application, through tentative substitutions of Pb to avoid toxicity and iodine to address instability issues. [5][6][7] Previous work [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] suggested that inorganic and nontoxic multiferroic perovskite semiconductors, particularly oxide based systems, could be better alternatives for solar cell applications, owing to their high stability with adjustable bandgap and carrier concentrations through doping or alloying. Generally, a typical wide gap perovskite is based on the conguration of ABO 3 , with A being an alkaline-earth metal or alkali metal element and B a transition metal.…”

“…Generally, d-orbitals from the B site denes the position of the conduction band minimum (CBM) and oxygen 2p states sitting at the valence band maximum (VBM). Such a rule of thumb has been widely exploited, leading to effective doping or alloying in ATiO 3 (A ¼ Ca, Sr and Ba), [8][9][10][11][12][13] KNbO 3 (ref. 14, 15 and 18-27) and BiFeO 3 .…”

Effects of La-N Co-Doping of BaTiO3 on Its Electron-Optical Properties for Photocatalysis: A DFT Study

“…The incorporation of B and N elements into the BaTiO 3 lattice results in impurity states near the Fermi level, causing a reduction in the bandgap. Conversely, the presence of carbon element results in the replacement of both the valence band maximum (VBM) and the conduction band minimum (VBM) in BaTiO 3 , which lowers its bandgap energy [10]. Modifications in the electronic and optical properties of SrTiO 3 doped with N and S were also analyzed and compared by Rehman et al A tiny bandgap formed by N-2p and O-2p orbitals was discovered in the N-doped SrTiO 3 , which could lead to enhanced electron-hole separation and facilitate light absorption [11].…”

Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO3 by Applying Hubbard Potential Correction

“…Density functional theory (DFT) calculations furnish a useful tool for calculating the crystal structure, electronic and optical characteristics of materials [ 20 , 21 , 22 , 23 , 24 ]. In the DFT calculations used for the band gap computations of PbTiO 3 , both the local density approximation (LDA) and the generalized gradient approximation (GGA) are the most widely used exchange correlation energy functionals [ 25 , 26 ].…”