New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape

• Published in: Chemistry of materials 2020-01, Vol.32 (1), p.326-332
• Main Authors: Bhutani, Ankita, Zhang, Xiao, Behera, Piush, Thiruvengadam, Rangarajan, Murray, Shannon E, Schleife, André, Shoemaker, Daniel P
• Format: Article
• Language: English
• Subjects: MATERIALS SCIENCE
• ISSN: 0897-4756; 1520-5002
• DOI: 10.1021/acs.chemmater.9b03829

The grand challenge of synthesizing materials by predictive design remains outstanding because controlling all necessary thermodynamic and kinetic factors quickly becomes intractable, even for well-known systems. Nevertheless, predictions that are strengthened by large amounts of quality data should have well-defined rates of success. Here, we show that density functional theory calculations highlight four chemical landscapes in alkali–zinc–chalcogenide ternary systems that appear to be densely populated by new phases. For such 3d10 systems, the total energy calculations are so accurate that a majority of the newly predicted ground-state phases are synthesized experimentally. Nine new ternary phases are presented, compared to the two that were previously known. The compounds Na2Zn2S3, Na6ZnSe4, Na2ZnSe2, Na2Zn2Se3, K6ZnS4, K2ZnS2, K2Zn3S4, K2ZnSe2, and K2Zn3Se4 are all semiconductors with Zn–S connectivity ranging from zero- to two-dimensional. Their anisotropic structures lead to potential applications in birefringence and UV absorption. Even for relatively common combinations of elements, the potential for computationally informed material discovery remains high.