The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization

Abstract

The electronic properties and optical activities of C-doped cubic SrTiO3 in perovskite structure are studied by first-principles calculation. The calculated formation energies show that the substitutional C impurity is preferentially occupied at the Ti site. For C@O, the C impurity introduces spin-polarized gap states, and the associated electron excitations among the valence band, the conduction band and the gap states produce various visible-light absorption thresholds. For C@Ti, some C gap states of s-character appear near the bottom of the conduction band, which result in the lowered optical transition energy and thus the visible light absorption as observed in the experiment

Tuning the Magnetism in Boron-Doped Strontium Titanate

“…As one of the most famous perovskite ceramic materials, strontium titanate (SrTiO 3 ) has attracted a great deal of attention and led to promising technological applications [ 17 , 18 , 19 , 20 ]. Great efforts have been made to modify the electronic structures of monodoped or codoped SrTiO 3 [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 ], e.g., to enhance the visible light photocatalytic activity or for applications in water splitting [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 ]. Some researchers have been devoted to manipulating the magnetic properties by doping transition metals into SrTiO 3 both theoretically and experimentally [ 48 , 49 , 50 , 51 , 52 ].…”

Theoretical study on cation codoped SrTiO3 photocatalysts for water splitting

“…Strategies for overcoming this problem are anion doping by modifying the O 2p dominated valence band (VB) and cation doping by modifying the Ti 3d dominated conduction band (CB). As both these approaches regrettably suffer from the introduction of localized donor or acceptor states [23][24][25][26][27][28][29][30][31][32][33][34], codoping strategies are being investigated recently.…”

Carbon impurities in SrTiO3from first principles

“…In one density functional simulation [28], carbon is assumed to lie on an oxygen site, where it was found to generate a mid-gap 2p-atomic orbital like, partially occupied state. Another study compared different sites, and suggested that the Ti site is more favourable [29], where it was proposed to introduce an empty band a little below the host conduction band minimum. The third study investigated the effects of carbon and sulphur cation doping on the electronic structure and optical properties of SrTiO 3 .…”