2012年6月27日 · We studied the band gap of β-PtO 2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of the generalized gradient approximation (GGA), GGA+U, GW, and the hybrid functional methods.

PtO2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing PtO6 octahedra.

2020年5月18日 · With its valence-band maximum and conduction-band minimum separated in different layers, this PtO 2 /MoS 2 heterostructure is proposed as a type-II heterostructure with strong adsorption of visible light. Consequently, it may be widely applicable in …

2022年9月15日 · Type-II band alignment and a large built-in electric field (15 eV) aid in efficient separation of photogenerated electron–hole pairs. The electronic band structure’s modulation is achieved by applying an external electric field and biaxial strain and changing the interlayer distance between the BP and PtO 2 layers.

2021年3月1日 · We calculated the structural stability, electronic, optical, and thermoelectric properties for α -PtO 2 structures (bulk, bilayer, and monolayer) via first-principles density functional theory calculations.

PtO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra.

We studied the band gap of β-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid functional method. For different types of calculations, the calculated band gap increases from ~ 0.46 eV to 1.80 eV.

PtO2 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two PtO2 sheets oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å.

We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient...

2011年9月8日 · We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient...