Structural, electronic and optical properties of Nd-doped anatase TiO2 for dye-sensitized solar cells from density functional theory

• Published in: Materials Science Forum
• Main Author: Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
• Format: Conference paper
• Language: English
• Published: Trans Tech Publications Ltd 2016
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84964889566&doi=10.4028%2fwww.scientific.net%2fMSF.846.726&partnerID=40&md5=086915c7118e370642d351f3f5913c2e
• ISSN: 2555476
• DOI: 10.4028/www.scientific.net/MSF.846.726

The structural, electronic and optical properties of pure and neodymium (Nd) doped anatase titanium dioxide (TiO2) are investigated via first-principles calculations within density functional theory (DFT) approach. The band gap reduces to ~0.398 eV when Ti4+ is substituted with Nd3+ in TiO2 crystal structure. The presence of Nd 4f states in the conduction band of TiO2 clarifies the reducing of the band gap. The dielectric constant and refractive index of Nd-doped TiO2 increase compare to pure TiO2. Nd-doped TiO2 able to enhance light absorption to longer wavelength spectrum. The first-principles results obtained satisfy the criteria for Nd-doped TiO2 to become feasible photoanode material in dye-sensitized solar cell (DSSC) device. © 2016 Trans Tech Publications, Switzerland.