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Binary Co 4 Sb 12 skutterudite (also known as CoSb 3 ) has been extensively studied; however, its mixed-anion counterparts remain largely unexplored in terms of their phase stability and thermoelectric properties. In the search for complex anionic analogs of the binary skutterudite, we begin by investigating the Co 4 Sb 12 –Co 4 Sn 6 Te 6 pseudo-binary phase diagram. We observe no quaternary skutterudite phases and as such, focus our investigations on the ternary Co 4 Sn 6 Te 6 via experimental phase boundary mapping, transport measurements, and first-principles calculations. Phase boundary mapping using traditional bulk syntheses reveals that the Co 4 Sn 6 Te 6 exhibits electronic properties ranging from a degenerate p-type behavior to an intrinsic behavior. Under Sn-rich conditions, Hall measurements indicate degenerate p-type carrier concentrations and high hole mobility. The acceptor defect Sn Te , and donor defects Te Sn and Co i are the predominant defects and rationally correspond to regions of high Sn, Te, and Co, respectively. Consideration of the defect energetics indicates that p-type extrinsic doping is plausible; however, Sn Te is likely a killer defect that limits n-type dopability. We find that the hole carrier concentration in Co 4 Sn 6 Te 6 can be further optimized by extrinsic p-type doping under Sn-rich growth conditions. 

Abstract The Materials Genome Initiative (MGI) advanced a new paradigm for materials discovery and design, namely that the pace of new materials deployment could be accelerated through complementary efforts in theory, computation, and experiment. Along with numerous successes, new challenges are inviting researchers to refocus the efforts and approaches that were originally inspired by the MGI. In May 2017, the National Science Foundation sponsored the workshop “Advancing and Accelerating Materials Innovation Through the Synergistic Interaction among Computation, Experiment, and Theory: Opening New Frontiers” to review accomplishments that emerged from investments in science and infrastructure under the MGI, identify scientific opportunities in this new environment, examine how to effectively utilize new materials innovation infrastructure, and discuss challenges in achieving accelerated materials research through the seamless integration of experiment, computation, and theory. This article summarizes key findings from the workshop and provides perspectives that aim to guide the direction of future materials research and its translation into societal impacts.