The effect of Hubbard potential on effective mass of carriers in doped Indium oxide

International Journal of Physical Sciences

H. A. Rahnamaye Aliabad¹ 

关键词: Density functional theory;    plane wave;    hybridization;    dopant.;   

DOI  :  10.5897/IJPS11.1319

学科分类：物理（综合）

来源: Academic Journals

【 摘 要 】

Structural and electronic properties of pure In2O3and its alloys with Sc, Y, La and Ac including the band gap, the effective mass and the effect of dopant ionic radius have been investigated using density functional theory (DFT). The full potential linearized augmented plane wave (FL-LAPW) method was used with the local density approximation (LDA+U). The calculated results indicated that, substituting indium atoms by these dopants have a significant influence on the structural and electronic properties of alloyed In2O3crystals. Lattice parameters expand as a function of dopant ionic radii in the following order; Sc (9.987Å) < In (10.057Å) < Y (10.187Å) < La (10.446 Å) < Ac (10.546 Å) except for Sc dopant Sc (9.987Å) that shrinks. The band gap is increased with Sc and Y dopant while with Ac and La dopants decreases. The calculations have indicated that there are two band gaps for In2O3. One with a strong optical absorption, as direct band gap occurs from 0.81 eV energy level below the top of valence band. The second is a much weaker absorption from top of the valence to the bottom of conduction band. The value of the electron effective mass in the bottom of conduction bands is increased for alloys In2O3. The results showed that In5sstates have no significant hybridization with Sc4s, Y5s, La6sand Ac7sstates.

【 授权许可】

CC BY