Study of electronic structure and Compton profiles of PbS and PbSe

Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO2 Interface in Quantum Dot‐Sensitized Solar Cells

“…Bulk structures of anatase TiO 2 , wurtzite CdSe, and cubic PbSe were simulated with the DFT approach using the first‐principles SIESTA technique. The calculated lattice constants for TiO 2 , CdSe, and PbSe agreed well with experimental values within 2% of errors (Table S1, Supporting Information), suggesting that our simulation correlated well with experimental data on the bulk reference systems. The calculated electronic density of states (DOS) and electronic band structures ( Figure ) yielded the bandgaps, E g of bulk anatase TiO 2 , wurtzite CdSe, and cubic PbSe of E g,TiO2 = 2.83 eV, E g,CdSe = 1.57 eV, and E g,PbSe = 0.51 eV, respectively; while the experimental values of these bulk materials are E g,TiO2 = 3.20, E g,CdSe = 1.74, and E g,PbSe = 0.27 eV, respectively .…”

“…The wavefunction isosurface plots were used to further investigate the details of the coupling at the donor/acceptor interface. We note that previous time‐independent density functional simulations were centered on the electrical and optical properties of CdSe,[8c], PbSe,[8b],[8c], and TiO 2 solely . The interaction between CdSe QDs and TiO 2 substrate has not yet been investigated.…”

Hydrothermal synthesis and characterization of novel PbSe dendritic structures

“…PbSe can be potentially employed in various areas, such as laser materials, solar cells, infrared detectors [3,4], near-IR luminescence [5], photographic planes, selective, photovoltaic absorbers [6] and thermoelectric devices [7].…”

Electronic properties and Compton profiles of molybdenum dichalcogenides

“…Therefore, the relative nature of bonding in such compounds can be visualised with a reduction in momentum density at p z /p F = 0. In our earlier work, the EVED profiles were found to be helpful in studying the nature of bonding in isoelectronic compounds [34,35]. From Fig.…”