2022
DOI: 10.1016/j.surfin.2022.102283
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Band gap engineering of the top layer of mica by organized defect formation

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Cited by 5 publications
(8 citation statements)
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“…The scaling here, however, incorrectly implies that phyllosilicates in bulk would trend toward being a low E g semiconductor. This apparent finding is in direct opposition to past reports using DFT [ 11f,12b ] and ME. [ 11e,f ] In these studies, E g decreased with layer number due to lattice relaxation.…”
Section: Resultscontrasting
confidence: 99%
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“…The scaling here, however, incorrectly implies that phyllosilicates in bulk would trend toward being a low E g semiconductor. This apparent finding is in direct opposition to past reports using DFT [ 11f,12b ] and ME. [ 11e,f ] In these studies, E g decreased with layer number due to lattice relaxation.…”
Section: Resultscontrasting
confidence: 99%
“…c) Bandgap ( E g ) for LPE phyllosilicate materials versus mean nanosheet thickness (< t >) in the gray bubble increased with diminishing values of < t > with a power‐law exponent of −0.16 (gray‐dashed line). In the blue and green bubbles, respectively, literary DFT [ 11f,12b ] and ME [ 11e,f ] data also presented power‐law scaling with exponents of 0.16 (blue‐dashed line) and 0.5 (green‐dashed line), respectively. d) Due to the exfoliation mechanism dictated by Figure 3e–g, < L > ∝ <W> resulted in the mean nanosheet area (< A >, i.e., < L > × < W >) expectedly scaling as < A > −1 per Equation .…”
Section: Resultsmentioning
confidence: 99%
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“…A 5 × 4 × 3 Monkhorst–Pack reciprocal space grid was implemented for Brillouin zone integration . After structural relaxation of the pristine structure, we obtained the lattice parameters at a = 5.19 Å, b = 9.00 Å, c = 20.10 Å, and β = 95.18°, corresponding to other calculations and experiments. It is important to note that experimental bandgaps are still under debate and vary among 3.60, 5.09, and 7.85 eV . We then aimed to tackled this issue by implementing the modified screened hybrid density functional of Heyd–Scuseria–Ernzerhof (HSE) with the Hartree–Fock exact exchange (α) ratio of 0.37 to circumvent the common underestimation from the conventional Perdew–Burke–Ernzerhof (PBE) .…”
Section: Methodsmentioning
confidence: 99%