Geometric, electronic and optical properties of zinc/tin codoped In2O3 modulated by the bixbyite/corundum phase transition. (12th January 2016)

• Record Type: Journal Article
• Authors: Lu, Ying-Bo; Li, Y H; Ling, Z C; Cong, Wei-Yan; Zhang, Peng; Xin, Y Q; Yang, T L
• Is Part Of: Journal of physics. Volume 49:Number 6(2016)
• Publication Date: 2016-01-12
• Subjects: In2O3 -- zinc and tin codoping -- corundum structures -- free carrier effective mass -- TCOs; Physics -- Periodicals; 530
• DOI: 10.1088/0022-3727/49/6/065105
• Languages: English
• ISSNs: 0022-3727

Abstract

Abstract: As transparent conducting oxides (TCOs), In2 O3 in the high pressure phase attracts extensive research interests. Because physical properties are determined by the geometric structures, we investigate the electronic and optical properties of Zn/Sn codoped In2 O3 materials (IZTO) being modulated by the bixbyite/corundum phase transition via Density Functional Theory calculations. For IZTO in high pressure phase, i.e. corundum phase, Sn/Zn dopant pair tends to form face-sharing ZnO6 and SnO6 octahedrons. The radius differences between Zn 2+ /Sn 4+ dopants and In 3+ host cations make Jahn-Teller effect occur and IZTO transform from bixbyite to corundum phase under a slight higher pressure than that of pure In2 O3 . Although Zn/Sn cosubstitution of In ions may increase the free carrier effective mass m * near the band edge, when IZTO crystal transforms to corundum phase, the more dense packing structure results in stronger cation s -orbital overlaps than in bixbyite phase, which makes m * recover to a smaller value. In addition, corundum IZTO has a larger indirect band gap and a high dopant solubility. So these investigations may open a new way to search for TCOs materials with low indium content.