2022
DOI: 10.1088/2053-1583/ac83d5
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Highly modulated dual semimetal and semiconducting γ-GeSe with strain engineering

Abstract: Layered hexagonal γ-GeSe, a new polymorph of 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 γ-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 e… Show more

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Cited by 19 publications
(24 citation statements)
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“…The optimized lattice parameters are listed in Table 1, which are consistent with the experimentally and theoretically reported values. 19,22,39 The calculated phonon dispersion curves are shown in Figure 2, which fits well with the result reported, 19,22,23 and no imaginary frequencies exist, indicating that the monolayer structures of the three GeSe phases are dynamically stable. Due to the four atoms in the primitive cell, there are 12 phonon modes (three acoustic modes and nine optical modes) in monolayer GeSe.…”
Section: Resultssupporting
confidence: 87%
“…The optimized lattice parameters are listed in Table 1, which are consistent with the experimentally and theoretically reported values. 19,22,39 The calculated phonon dispersion curves are shown in Figure 2, which fits well with the result reported, 19,22,23 and no imaginary frequencies exist, indicating that the monolayer structures of the three GeSe phases are dynamically stable. Due to the four atoms in the primitive cell, there are 12 phonon modes (three acoustic modes and nine optical modes) in monolayer GeSe.…”
Section: Resultssupporting
confidence: 87%
“…As for thermostability for PdS 2 and PdS, the energy and crystalline structure show a small fluctuation, confirming their excellent thermostability at 700 K, which is aligned with the experimental result. [ 29–31 ]…”
Section: Resultsmentioning
confidence: 99%
“…As for thermostability for PdS 2 and PdS, the energy and crystalline structure show a small fluctuation, confirming their excellent thermostability at 700 K, which is aligned with the experimental result. [29][30][31] After confirming the relationship between temperature and PdS 2 , we focus on its physical properties research. Angleresolved polarized Raman spectroscopy is used to verify the inherent in-plane anisotropy of PdS 2 films.…”
Section: Pdsmentioning
confidence: 97%
“…10 Unlike theoretical predictions, the deposited γ-GeSe shows an A–B′ stacked non-centrosymmetric atomic structure. 11 This new structure has aroused great interest with respect to the strain-tunable electronic structure and spontaneous polarization, 12,13 van der Waals heterostructures, 14 and fast Li-ion intercalation properties 15 through first-principles calculations.…”
Section: Introductionmentioning
confidence: 99%