DataVXAdvanced SciencePaper
journal article·2023-08Open access

Opening the Bandgap of Metallic Half‐Heuslers via the Introduction of d–d Orbital Interactions

Airan Li, Madison K. Brod, Yuechu Wang, Kejun Hu, Pengfei Nan, Shen Han, Ziheng Gao, Xinbing Zhao, Binghui Ge, Chenguang Fu, Shashwat Anand, G. Jeffrey Snyder, Tiejun Zhu

Advanced Science· Volume 10· Issue 23
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Source abstract

Abstract

Abstract Half‐Heusler compounds with semiconducting behavior have been developed as high‐performance thermoelectric materials for power generation. Many half‐Heusler compounds also exhibit metallic behavior without a bandgap and thus inferior thermoelectric performance. Here, taking metallic half‐Heusler MgNiSb as an example, a bandgap opening strategy is proposed by introducing the d–d orbital interactions, which enables the opening of the bandgap and the improvement of the thermoelectric performance. The width of the bandgap can be engineered by tuning the strength of the d–d orbital interactions. The conduction type and the carrier density can also be modulated in the Mg1‐xTixNiSb system. Both improved n‐type and p‐type thermoelectric properties are realized, which are much higher than that of the metallic MgNiSb. The proposed bandgap opening strategy can be employed to design and develop new half‐Heusler semiconductors for functional and energy applications.
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Research context

Electronic materials

OpenAlex topics: Advanced Thermoelectric Materials and Devices · Heusler alloys: electronic and magnetic properties · 2D Materials and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Silicon Materials School of Materials Science and Engineering Zhejiang University Hangzhou 310058 China

Department of Materials Science and Engineering Northwestern University Evanston IL 60208 USA

Information Materials and Intelligent Sensing Laboratory of Anhui Province, Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of Education, Institutes of Physical Science and Information Technology Anhui University Hefei 230601 China

Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

Funding

National Natural Science Foundation of China · National Science Fund for Distinguished Young Scholars · Fundamental Research Funds for the Central Universities

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