In this study the structural and electronic properties of III-nitride monolayers XN(X=B, Al, Ga and In) under different percentages of homogeneous and shear strain are investigated using the full potential linearized ...In this study the structural and electronic properties of III-nitride monolayers XN(X=B, Al, Ga and In) under different percentages of homogeneous and shear strain are investigated using the full potential linearized augmented plane wave within the density functional theory. Geometry optimizations indicate that GaN and InN monolayers get buckled under compressive strain.Our calculations show that the free-strains of these four monolayers have an indirect band gap. By applying compressive biaxial strain, a transition from indirect to direct band gap occurs for GaN and InN, while the character of band gap for BN and AlN is not changed. Under tensile strain, only BN monolayer behaves as direct band gap semiconductor. In addition, when the shear strain is applied, only InN undergoes an indirect to direct band gap transition. Furthermore, the variations of band gap versus strain for III-nitride monolayers have been calculated. When a homogeneous uniform strain, in the range of [.10%, +10%], is applied to the monolayers, the band gap can be tuned for from 3.92 eV to 4.58 eV for BN, from 1.67 eV to 3.46 eV for AlN, from0.24 eV to 2.79 eV for GaN and from 0.60 eV to 0.90 eV for InN.展开更多
Hexagonal boron nitride （h-BN） is often prepared by epitaxial growth on metals, and stability of the formed BN/metal interfaces in gaseous environment is a key issue for physicochemical properties of the BN overlaye...Hexagonal boron nitride （h-BN） is often prepared by epitaxial growth on metals, and stability of the formed BN/metal interfaces in gaseous environment is a key issue for physicochemical properties of the BN overlayers. As an illustration here, the structural change of a BN/Ru（0001） interface upon exposure to 02 has been investigated using in situ photoemission electron microscopy （PEEM） and ambient pressure X-ray photoelectron spectroscopy （AP-XPS）. We demonstrate the occurrence of oxygen intercalation of the BN overlayers in 02 atmosphere, which decouples the BN overlayer from the substrate. Comparative studies of oxygen intercalation at BN/Ru（0001） and graphene/Ru（0001） surfaces indicate that the oxygen intercalation of BN overlayers happens more easily than graphene. This finding will be of importance for future applications of BN-based devices and materials under ambient conditions.展开更多
文摘In this study the structural and electronic properties of III-nitride monolayers XN(X=B, Al, Ga and In) under different percentages of homogeneous and shear strain are investigated using the full potential linearized augmented plane wave within the density functional theory. Geometry optimizations indicate that GaN and InN monolayers get buckled under compressive strain.Our calculations show that the free-strains of these four monolayers have an indirect band gap. By applying compressive biaxial strain, a transition from indirect to direct band gap occurs for GaN and InN, while the character of band gap for BN and AlN is not changed. Under tensile strain, only BN monolayer behaves as direct band gap semiconductor. In addition, when the shear strain is applied, only InN undergoes an indirect to direct band gap transition. Furthermore, the variations of band gap versus strain for III-nitride monolayers have been calculated. When a homogeneous uniform strain, in the range of [.10%, +10%], is applied to the monolayers, the band gap can be tuned for from 3.92 eV to 4.58 eV for BN, from 1.67 eV to 3.46 eV for AlN, from0.24 eV to 2.79 eV for GaN and from 0.60 eV to 0.90 eV for InN.
文摘Hexagonal boron nitride （h-BN） is often prepared by epitaxial growth on metals, and stability of the formed BN/metal interfaces in gaseous environment is a key issue for physicochemical properties of the BN overlayers. As an illustration here, the structural change of a BN/Ru（0001） interface upon exposure to 02 has been investigated using in situ photoemission electron microscopy （PEEM） and ambient pressure X-ray photoelectron spectroscopy （AP-XPS）. We demonstrate the occurrence of oxygen intercalation of the BN overlayers in 02 atmosphere, which decouples the BN overlayer from the substrate. Comparative studies of oxygen intercalation at BN/Ru（0001） and graphene/Ru（0001） surfaces indicate that the oxygen intercalation of BN overlayers happens more easily than graphene. This finding will be of importance for future applications of BN-based devices and materials under ambient conditions.
