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

Abstract

The ambitious 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. Yet, predictions that are strengthened by large amounts of quality data should have well-defined rates of success. In this work, 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 3d 10 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 Na 2Zn 2S 3, Na 6ZnSe 4, Na 2ZnSe 2, Na 2Zn 2Se 3, K 6ZnS 4, K 2ZnS 2, K 2Zn 3S 4, K 2ZnSe 2, and K 2Zn 3Se 4 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.

Authors:
 [1];  [1];  [1];  [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Illinois at Urbana-Champaign, IL (United States)
Publication Date:
Research Org.:
Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1595364
Grant/Contract Number:  
SC0013897; DMR-1555153; OCI-0725070; ACI-1238993
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 32; Journal Issue: 1; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Bhutani, Ankita, Zhang, Xiao, Behera, Piush, Thiruvengadam, Rangarajan, Murray, Shannon E., Schleife, André, and Shoemaker, Daniel P. New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape. United States: N. p., 2019. Web. doi:10.1021/acs.chemmater.9b03829.
Bhutani, Ankita, Zhang, Xiao, Behera, Piush, Thiruvengadam, Rangarajan, Murray, Shannon E., Schleife, André, & Shoemaker, Daniel P. New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape. United States. doi:10.1021/acs.chemmater.9b03829.
Bhutani, Ankita, Zhang, Xiao, Behera, Piush, Thiruvengadam, Rangarajan, Murray, Shannon E., Schleife, André, and Shoemaker, Daniel P. Thu . "New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape". United States. doi:10.1021/acs.chemmater.9b03829.
@article{osti_1595364,
title = {New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape},
author = {Bhutani, Ankita and Zhang, Xiao and Behera, Piush and Thiruvengadam, Rangarajan and Murray, Shannon E. and Schleife, André and Shoemaker, Daniel P.},
abstractNote = {The ambitious 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. Yet, predictions that are strengthened by large amounts of quality data should have well-defined rates of success. In this work, 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.},
doi = {10.1021/acs.chemmater.9b03829},
journal = {Chemistry of Materials},
number = 1,
volume = 32,
place = {United States},
year = {2019},
month = {12}
}

Journal Article:
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This content will become publicly available on December 5, 2020
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