First-principles study of the electronic structure of 2 H-, 3C-, 4 H-, and 6 H-silicon carbide under strain

Shuchao Zhang (), Changhai Shi, Bangzhao Wang and Zichen Zhang
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Shuchao Zhang: Jiangsu Vocational College of Information Technology
Changhai Shi: Jiangsu Vocational College of Information Technology
Bangzhao Wang: Jiangsu Vocational College of Information Technology
Zichen Zhang: Jiangsu Vocational College of Information Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 1, 1-7

Abstract: Abstract Numerous silicon carbide (SiC) polymorphs are wide-bandgap (BG) and low carrier concentration semiconductors, which have been extensively applied in high-temperature, frequency, power, and voltage electronic and optoelectronic devices. Comprehensively understanding the electronic structure of SiC is of practical significance and an indispensable necessity. In this work, the first-principles calculation based on density functional theory is applied to probe the electronic structures of polymorphs (2 H-, 3C-, 4 H-, and 6 H-) SiC under compressive and tensile strains ( $$\epsilon $$ ϵ ). The mechanical properties of 2 H-, 4 H-, and 6 H-SiC exhibit very analogous characteristics: the BGs shrinking with the compressive strain rising; it increasing initially following by decreasing when stretch applied along the [100]-direction. If stretching along the [001]-direction, however, the BGs of 2 H-SiC shows a maximum value at $$\epsilon =0.03$$ ϵ = 0.03 . The BGs of 4 H-SiC and 6 H-SiC diminish if amplify tensile strain along the [001]-direction. In the case of 3C-SiC, the BGs shrinkages along with the compressing strain intensifying and vanishes finally at $$\epsilon =0.1$$ ϵ = 0.1 in the [001] and [110]-directions, and in both [001] and [110]-directions the evolution is almost identical and changing linearly. In contrast, the BGs decreases much faster along the [110]-direction compared to the [001]-direction under tensile strain, that disappearing as $$\epsilon =0.12$$ ϵ = 0.12 in the [110]-direction and $$\epsilon =0.29$$ ϵ = 0.29 in the [001]-direction. We discuss in detail the mechanical properties and electronic structures evolutions under the strain of 2 H-, 4 H-, 3C-, and 6 H-SiC and expose that have the gigantic potential for practical and research value in valleytronics. Graphic abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00863-z

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