Overview Complex amorphous semiconductors consist of two or more species of cation combined in an oxide or chalcogenide. In particular, amorphous oxide semiconductors (AOSs) – ternary or quaternary oxides with post-transition metal cations such as In-Sn-O (a-ITO), Zn-Sn-O (a-ZTO), or In-Ga-Zn-O (a-IGZO) – have recently attracted much attention due to several technological advantages including low-temperature large-area deposition, mechanical flexibility, smooth surfaces, as well as high carrier mobility which is an order of magnitude larger than that of amorphous silicon (a-Si:H). Compared to their crystalline counterparts, known as transparent conducting oxides (TCOs), the structure of AOSs is extremely sensitive to deposition, stoichiometry, and composition, giving rise to a wider range of tunable properties (e.g., optical absorption and transmission, work function, carrier concentration and mobility) and enabling novel functionalities. Yet, the large combinatorial parameter space and the resulting complex deposition-structure-property relationships in AOSs, render the currently available research data scattered and inadequate. Systematic, integrated theoretical and experimental investigations are necessary to determine the role that each variable plays in the structural, optical, electrical, and mechanical properties of AOSs and to derive versatile design principles for next-generation materials. In the proposed work, the materials genome approach with *iterative* feedback loop between experiment and theory will be adopted to (i) standardize the parameter space of prototype AOSs by aligning the controlled growth variables with the parameters of molecular-dynamics (MD) simulations and by integrating the results of kinetic and dynamic measurements with those obtained from accurate first-principles calculations; (ii) extend the combinatorial cationic and anionic phase space by developing predictive quantitative models for a large class of amorphous semiconductors, including complex oxides (during phase 1) and chalcogenides (during phase 2), beyond what this group has successfully modeled to date; and (iii) disseminate meticulously tabulated research data for transparent data sharing towards further exploration.
|Effective start/end date||10/1/17 → 9/30/22|
- National Science Foundation (DMR-1729016)
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