Band gap engineering of In2O3 by alloying with Tl2O3

Abstract

Efficient modulation of the bandgap of In2O3 will open up a route to improved electronic properties. We demonstrate using ab initio calculations that Tl incorporation into In2O3 reduces the band gap and confirm that narrowing of the gap is observed by X-ray photoemission spectroscopy on ceramic surfaces. Incorporation of Tl does not break the symmetry of the allowed optical transitions, meaning that the doped thin films should retain optical transparency in the visible region, in combination with a lowering of the conduction band effective mass. We propose that Tl-doping may be an efficient way to increase the dopability and carrier mobility of In2O3.

The electronic structure of sulvanite structured semiconductors Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications

“…Cu 3 TaTe 4 is the material with the lightest electron effective mass, with a value of 0.693m e * along the line to R. In comparison, the hole effective mass of p-type semiconductor Cu 2 O has been experimentally determined to be 0.58m h *, 87 while the electron effective mass of n-type In 2 O 3 has been reported both computationally and experimentally as 0.30m e *. 88,89 The calculated EDOS for each of the nine compounds are shown in Fig. 4 The PBEsol+U calculated VB offsets are shown in Fig.…”

Band gap and work function tailoring of SnO2for improved transparent conducting ability in photovoltaics

“…Our approach was centred around reducing the band gap by decreasing the position of the conduction band minimum, thereby increasing the electron affinity and thus increasing the dopability. 18,46 To be effective, the fundamental band gap of the improved SnO 2 material must be greater than 3.1 eV whilst no detrimental effects on the effective mass at the conduction band minimum should be seen, in the interest of retaining high electron mobilities.…”

“…44,45 Band gap engineering in In 2 O 3 was recently demonstrated by alloying with Tl 2 O 3 . 46 As both compounds crystallise in the same structure, incorporation of Tl resulted in a monotonic decrease of the band gap without otherwise affecting the electronic structure. The desired properties of the material best suited for alloying with SnO 2 are therefore: (i) a smaller band gap, (ii) a highly dispersed conduction band, and (iii) a compound that crystallises in the rutile crystal structure.…”

New generation perovskite solar cells with solution-processed amino-substituted perylene diimide derivative as electron-transport layer

“…6 While the TiO 2 is an excellent ETL due to its higher electron mobility and suitable energy levels of conduction and valence bands. 1,3,7 In addition to TiO 2 , several other metal oxides, including ZnO, [8][9][10][11][12][13][14] In 2 O 3 , [15][16][17][18][19][20] and SnO 2 , [21][22][23][24][25][26][27][28] exhibit similar or even better electronic and optical properties than those of the TiO 2 . Theoretically, these oxides could act as good ETL materials as the TiO 2 .…”