<p>Borophene has attracted increasing interest for nanoscale electronics because its polymorphic bonding network gives rise to unusual structural and electronic properties. In this work, we investigate the structural stability, electronic properties, and electric field-dependent transport response of bilayer <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\alpha _{12}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>α</mi> <mn>12</mn> </msub> </math></EquationSource> </InlineEquation>-borophene and its zigzag nanoribbon derivatives using first-principles calculations combined with a Wannier-based quantum transport framework. Starting from the optimized monolayer <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(\alpha _{12}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>α</mi> <mn>12</mn> </msub> </math></EquationSource> </InlineEquation>-borophene structure, AA- and AB-stacked bilayer configurations are first examined to identify the stable parent phase for nanoribbon construction. The AB-stacked bilayer is found to be dynamically stable and semiconducting, whereas the AA-stacked configuration is excluded from further electronic and transport analysis due to its dynamical instability. Maximally localized Wannier functions are then constructed from the AB-stacked bilayer electronic structure, and the resulting Wannier Hamiltonian is validated against the direct DFT band structure before being used to generate finite-width zigzag nanoribbons. The width-dependent nanoribbon calculations show that quantum confinement modifies the electronic gap, with the bandgap increasing rapidly for narrow ribbons and approaching a nearly saturated value for wider nanoribbons. For a representative zigzag nanoribbon with a width of 5.27&#xa0;nm, the perpendicular electrostatic potential drop progressively reduces the bandgap from 0.587&#xa0;eV at zero field to 0.110&#xa0;eV at <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(E_z=4.14\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>E</mi> <mi>z</mi> </msub> <mo>=</mo> <mn>4.14</mn> </mrow> </math></EquationSource> </InlineEquation>&#xa0;V/nm, followed by complete gap closure at <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(E_z=4.83\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>E</mi> <mi>z</mi> </msub> <mo>=</mo> <mn>4.83</mn> </mrow> </math></EquationSource> </InlineEquation>&#xa0;V/nm. The density of states confirms finite spectral weight near the Fermi level at the gap-closed field, while the transmission and conductance spectra show strong transport gap narrowing under high-field modulation. These results show that bilayer <InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(\alpha _{12}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>α</mi> <mn>12</mn> </msub> </math></EquationSource> </InlineEquation>-borophene zigzag nanoribbons possess strong width and field-dependent electronic tunability, suggesting their relevance for high-field dual-gate and reconfigurable nanoscale switching concepts.</p>

错误:搜索内容不能为空,请输入英文关键词
错误:关键词超出字数限制,请精简
高级检索

Electric field-induced band quenching and semiconductor-to-metal transition in bilayer \(\alpha _{12}\)-borophene nanoribbons

  • Shovon Sarkar,
  • Md. Niloy Khan,
  • Mahbub Alam

摘要

Borophene has attracted increasing interest for nanoscale electronics because its polymorphic bonding network gives rise to unusual structural and electronic properties. In this work, we investigate the structural stability, electronic properties, and electric field-dependent transport response of bilayer \(\alpha _{12}\) α 12 -borophene and its zigzag nanoribbon derivatives using first-principles calculations combined with a Wannier-based quantum transport framework. Starting from the optimized monolayer \(\alpha _{12}\) α 12 -borophene structure, AA- and AB-stacked bilayer configurations are first examined to identify the stable parent phase for nanoribbon construction. The AB-stacked bilayer is found to be dynamically stable and semiconducting, whereas the AA-stacked configuration is excluded from further electronic and transport analysis due to its dynamical instability. Maximally localized Wannier functions are then constructed from the AB-stacked bilayer electronic structure, and the resulting Wannier Hamiltonian is validated against the direct DFT band structure before being used to generate finite-width zigzag nanoribbons. The width-dependent nanoribbon calculations show that quantum confinement modifies the electronic gap, with the bandgap increasing rapidly for narrow ribbons and approaching a nearly saturated value for wider nanoribbons. For a representative zigzag nanoribbon with a width of 5.27 nm, the perpendicular electrostatic potential drop progressively reduces the bandgap from 0.587 eV at zero field to 0.110 eV at \(E_z=4.14\) E z = 4.14  V/nm, followed by complete gap closure at \(E_z=4.83\) E z = 4.83  V/nm. The density of states confirms finite spectral weight near the Fermi level at the gap-closed field, while the transmission and conductance spectra show strong transport gap narrowing under high-field modulation. These results show that bilayer \(\alpha _{12}\) α 12 -borophene zigzag nanoribbons possess strong width and field-dependent electronic tunability, suggesting their relevance for high-field dual-gate and reconfigurable nanoscale switching concepts.