Ab Initio Study on Ta:SnO₂

Abstract:

The structural, electronic and optical properties of a tantalum doped rutile-phased stannic oxide were investigated by ab initio calculations. The Ta dopant doesn’t change the lattice symmetry of rutile phase, but brings about a smaller volume expansion comparing with Sb:SnO2, a increase in thermal stability, a semiconductor-metal transition in electronic structure and a red shift in the optical spectrum. The intra-band excitation caused by Ta dopant leads to to a remarkable enhancement of optical peaks in the infrared region, while the stability of optical spectrum in the visible light region supports the preservation of high visible transparency of Ta:SnO2 with dopant concentration as high as 4.17 at.%.

• Periodical: Advanced Materials Research (Volumes 160-162)
• Pages: 574-578
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.160-162.574
• Online since: November 2010
• Authors: Guo Qiang Qin, Guang Lei Zhang, Shi Min Liu, Hua Fu, Jing Wen
• Keywords: Ab Initio Calculation, Dopant, SM Transition, SnO₂, Transparent Conductive Oxide (TCO)

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