TY - JOUR
T1 - Local structures and electronic properties of In atoms in In-doped ZnO
AU - Hori, Yuta
AU - Shiota, Yoshihito
AU - Ida, Tomonori
AU - Yoshizawa, Kazunari
AU - Mizuno, Motohiro
N1 - Funding Information:
This work was supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid J P17H06928 (Research Activity Start-up), Japan. The computation was mainly performed using the computer facilities at the Research Institute for Information Technology, Kyushu University. Fig. 1 was drawn with VESTA, developed by Dilanian and Izumi [ 39 ].
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/9/1
Y1 - 2019/9/1
N2 - Indium-doped zinc oxide (IZO) is an n-type semiconductor and an alternative to indium tin oxide, which is widely used in transparent electrodes. In order to design and prepare optical and electrical functional materials with IZO, it is important to understand the effects of indium (In) doping on zinc oxide (ZnO). In this study, the local structures and electronic properties of IZO were investigated by first-principle calculations. The formation energies of IZO with the substitution of an In atom in the place of a Zn atom were determined to be less than those of IZO with the intercalation of In atoms into interstitial sites in ZnO regardless of the amount of In atoms. From analyzing calculated band structures for the substitution and intercalation models, the relationship between the effect of In dopant and the conductivity of IZO is discussed.
AB - Indium-doped zinc oxide (IZO) is an n-type semiconductor and an alternative to indium tin oxide, which is widely used in transparent electrodes. In order to design and prepare optical and electrical functional materials with IZO, it is important to understand the effects of indium (In) doping on zinc oxide (ZnO). In this study, the local structures and electronic properties of IZO were investigated by first-principle calculations. The formation energies of IZO with the substitution of an In atom in the place of a Zn atom were determined to be less than those of IZO with the intercalation of In atoms into interstitial sites in ZnO regardless of the amount of In atoms. From analyzing calculated band structures for the substitution and intercalation models, the relationship between the effect of In dopant and the conductivity of IZO is discussed.
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U2 - 10.1016/j.tsf.2019.05.047
DO - 10.1016/j.tsf.2019.05.047
M3 - Article
AN - SCOPUS:85068565264
SN - 0040-6090
VL - 685
SP - 428
EP - 433
JO - Thin Solid Films
JF - Thin Solid Films
ER -