Total and partial DOS diagram for α-PbO 2 - ResearchGate
DOS profile and the most relevant projected DOS (PDOS) for Pb and O atoms are depicted in Figure 3. Following the notation adopted by Payne et al for β-PbO 2 , 7 it has been identified three...
The structural, electronic, and vibrational properties of PbO2 using ...
PDOS conduction band corresponds to transition 5d orbital states. PDOS valence band corresponds to p orbital states from both Lead and oxygen atoms. PbO 2 is identified to be dynamically stable.
(a) β-PbO2 viewed along [001] direction, (b) ACBNO
The results show significant increases in the band gap energy of the pure PbO2 films compared to that of the bulk, due to a marked increase in the minimum energy of the conduction band.
Fig. 2. The crystal structures for α -PbO 2 (left) and β -PbO 2 …
In this study, the modified β-PbO2 anodes with different hydrophobicity (Ti/SnO2-Sb/La-PbO2, Ti/SnO2-Sb/La-PbO2-PTFE and Ti/SnO2-Sb/La-PbO2-PVDF) were prepared to decompose aqueous PPCPs, i.e...
The results in Figyre 6 show that the metallic nature observed in PbO2 is due to a partially filled conduction band that lies above the main valence band edge. These occupied states of strongly hybridised O 2p and Pb 6s orbitals, would be empty in stoichiometric PbO2, and therefore an …
Does β-PbO2 harbor topological states? - IOPscience
Mar 27, 2020 · Analysis of the ACBN0 calculated total and partial density of states (PDOS), figure 1(b), shows that the VBM is dominated by O 2p states, consistent with the expected large charge transfer from Pb to O. The CBM in contrast shows Pb 6s and O 2p states as expected.
Experimental and theoretical study of the electronic structures …
The electronic structures of α-PbO and β-PbO2 have been investigated by X-ray photoemission, X-ray absorption and X-ray emission spectroscopies, supported by bandstructure calculations performed within the framework of density functional theory.
(PDF) Conducting Behavior of Crystalline α-PbO2 as Revealed by …
Results suggest that α-PbO 2 can be potentially more interesting for opto-electronic purposes than the β polymorph. The dielectric properties, the impedance spectroscopy and AC conductivity of bulk PbO have been investigated as a function of frequency and temperature.
DFT studies on PbO2 and binary PbO2/SnO2 thin films
Feb 1, 2022 · Periodic quantum mechanics DFT calculations have been employed to investigate surface and electronic properties of β-PbO 2 thin films and binary β-PbO 2 /SnO 2 thin films with crystallographic planes (001), (010), (101), and (110) in both cases.
(a) Band structures of PbO 2 (left) [13] and SnO 2 (right) bulks, and ...
Thus, it has been calculated the projected density of states (PDOS) profiles of each oxide and detail the contribution of the frontier atomic orbitals to the conducting behaviour of each of them.