Research paperComputational DFTComputational AimdComputed PLComputed RamanDynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer SlidingHeeju Kim, Gunn Kim2025·10.1016/j.surfin.2025.106720·arXiv:2501.15088AbstractIn this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on discrete stacking configurations, we explore the dynamic evolution of the properties during transitions between stable stacking arrangements. Using density functional theory calculations, we systematically analyze the impact of these structural variations on the electronic band structure and optical absorption spectra of GaN bilayers. The analysis includes both high-symmetry stacking configurations (AA', AB', and AC') and intermediate states generated by controlled in-plane atomic displacements, thereby providing a comprehensive understanding of the property changes associated with interlayer sliding.Read more
GaN monolayer reference structure used in the DFT study.2 characterizations3 properties2 figuresExperimentalGaNStudied MaterialExpand
AA' stacked GaN bilayer with buckled relaxed geometry.2 characterizations6 properties2 figuresSimulatedGaNStudied MaterialExpand
Research paperComputational DFTComputational AimdComputed PLComputed RamanDynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer SlidingHeeju Kim, Gunn Kim2025·10.1016/j.surfin.2025.106720·arXiv:2501.15088AbstractIn this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on discrete stacking configurations, we explore the dynamic evolution of the properties during transitions between stable stacking arrangements. Using density functional theory calculations, we systematically analyze the impact of these structural variations on the electronic band structure and optical absorption spectra of GaN bilayers. The analysis includes both high-symmetry stacking configurations (AA', AB', and AC') and intermediate states generated by controlled in-plane atomic displacements, thereby providing a comprehensive understanding of the property changes associated with interlayer sliding.Read more
GaN monolayer reference structure used in the DFT study.2 characterizations3 properties2 figuresExperimentalGaNStudied MaterialExpand
AA' stacked GaN bilayer with buckled relaxed geometry.2 characterizations6 properties2 figuresSimulatedGaNStudied MaterialExpand
Research paperComputational DFTComputational AimdComputed PLComputed RamanDynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer SlidingHeeju Kim, Gunn Kim2025·10.1016/j.surfin.2025.106720·arXiv:2501.15088AbstractIn this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on discrete stacking configurations, we explore the dynamic evolution of the properties during transitions between stable stacking arrangements. Using density functional theory calculations, we systematically analyze the impact of these structural variations on the electronic band structure and optical absorption spectra of GaN bilayers. The analysis includes both high-symmetry stacking configurations (AA', AB', and AC') and intermediate states generated by controlled in-plane atomic displacements, thereby providing a comprehensive understanding of the property changes associated with interlayer sliding.Read more
GaN monolayer reference structure used in the DFT study.2 characterizations3 properties2 figuresExperimentalGaNStudied MaterialExpand
AA' stacked GaN bilayer with buckled relaxed geometry.2 characterizations6 properties2 figuresSimulatedGaNStudied MaterialExpand
Research paperComputational DFTComputational AimdComputed PLComputed RamanDynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer SlidingHeeju Kim, Gunn Kim2025·10.1016/j.surfin.2025.106720·arXiv:2501.15088AbstractIn this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on discrete stacking configurations, we explore the dynamic evolution of the properties during transitions between stable stacking arrangements. Using density functional theory calculations, we systematically analyze the impact of these structural variations on the electronic band structure and optical absorption spectra of GaN bilayers. The analysis includes both high-symmetry stacking configurations (AA', AB', and AC') and intermediate states generated by controlled in-plane atomic displacements, thereby providing a comprehensive understanding of the property changes associated with interlayer sliding.Read more
GaN monolayer reference structure used in the DFT study.2 characterizations3 properties2 figuresExperimentalGaNStudied MaterialExpand
AA' stacked GaN bilayer with buckled relaxed geometry.2 characterizations6 properties2 figuresSimulatedGaNStudied MaterialExpand
