Transparent conducting oxides (TCOs) are essential to many technologies from solar cell to transparent electronics. While n-type TCOs (using electrons as carriers) are widespread in current applications (e.g., indium tin oxides or ITO), their p-type counterparts have been much more challenging to develop and still exhibit carrier mobilities an order of magnitude lower.The difficulties in developing high mobility p-type TCOs can be related to the intrinsically high effective masses of holes in oxides. In this talk, we will report on a high-throughput computational search for oxides with low hole effective mass and wide band gap. Screening thousands of binary and ternary oxides in the Materials Project Database using state of the art ab initio techniques, we will present several unsuspected compounds with promising electronic structures. Beyond the description of those novel TCOs candidates, we will discuss and chemically rationalize our findings, highlighting several design strategies towards the development of future high mobility p-type TCOs.

What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis

247th National Meeting (2014)

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