Ab Initio Study on Ta:SnO2
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.%.
Guojun Zhang and Jessica Xu
G. Q. Qin et al., "Ab Initio Study on Ta:SnO2", Advanced Materials Research, Vols. 160-162, pp. 574-578, 2011