2D Materials | VOL. 9
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Highly modulated dual semimetal and semiconducting \u03b3-GeSe with strain engineering

Publication Date Aug 4, 2022

Abstract

Layered hexagonal \u03b3-GeSe, a new polymorph of germanium selenide (GeSe) synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by using first-principles calculations, we demonstrate that, different from its orthorhombic phases of GeSe, the \u03b3-GeSe shows a small spatial anisotropic dependence and a strikingly thickness-dependent behavior with transition from semimetal (bulk, 0.04 eV) to semiconductor (1L, 0.99 eV), and this dual conducting characteristic realized simply with thickness control in \u03b3-GeSe has not been found in other two-dimensional materials before. The lacking of d-orbital allows charge carrier with small effective mass (0.16 m 0 for electron and 0.23 m 0 for hole) which is comparable to phosphorene. Meanwhile, 1L \u03b3-GeSe shows a superior flexibility with Young\u2019s modulus of 86.59 N m\u22121, only one-quarter of that of graphene and three-quarters of that of MoS2, and Poisson\u2019s ratio of 0.26, suggesting a highly flexible lattice. Interestingly, 1L \u03b3-GeSe shows an in-plane isotropic elastic modulus inherent with hexagonal symmetry while an anisotropic in-plane effective mass owing to shifted valleys around the band edges. We demonstrate the feasibility of strain engineering in inducing indirect\u2013direct and semiconductor\u2013metal transitions resulting from competing bands at the band edges. Our work shows that the free 1L \u03b3-GeSe shows a strong light ...

Concepts

Band Edges Small Effective Mass Solar Cell Applications Strain Engineering Bulk Form In-plane Elastic Modulus Thickness Control Indirect Bandgap Two-dimensional Materials Anisotropic Effective Mass

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