Book Description

"Transparent conductive oxides (TCOs) such as doped In2O3, ZnO, SnO2 or CdO are highly attractive due to their special properties, which are electrical conductivity and optical transparency. The lack of complete understanding of the fundamentals behind this unique phenomena and rapidly increasing commercial demand draw a lot of interest in investigating this kind of materials. More efficient, environmentally friendly and less expensive transparent conductive materials are needed for a variety of applications, and a general understanding of the origins of the unusual behavior would help further search for potential transparent conductive (TC) candidates. Understanding the basic properties of conventional TCOs theory and predicting new TC candidates are the two main goals of this study. To achieve these goals, several classes of materials including conventional TCOs and other metal oxides, nitrides, selenides, sulfides, fluorides and a few others were investigated by using first-principles electronic band structure simulations. Compounds with same-group next-period cations or anions are studied. For example, vertical chains of compounds Al2O3 -> Ga2O3 -> In2O3 -> Tl2O3, and In2O3 -> In2S3 -> In2Se3 -> In2Te3, were systematically considered. The results comprise electronic band structure, band gap, density of states, electron effective mass and holes effective mass. The calculated materials were separated into different groups based on the location of the cation or anion in the periodic table, i.e., on its electronic configuration or atomic weight, and comparisons were carried out within the same group. The differences among the compounds in the same series are discussed in details based on the calculated results"--Abstract, leaf iii.