Change of majority carrier type in PbS nanoparticle films

Crystal Structures, Optoelectronic Properties, and Electronic Structures of Layered Oxychalcogenides MCuOCh (M = Bi, La; Ch = S, Se, Te): Effects of Electronic Configurations of M3+ Ions

“…In particular, the n s 2 electrons in Pb 2+ and Sn 2+ are not inert but instead form chemical bonds with ligand anions. , Therefore, the n s 2 electrons are not regarded as a lone pair in a strict sense. On the other hand, from the viewpoint of electrical properties, the ab initio calculations have also indicated that the Pb 6s and Sn 5s orbitals hybridize with the VBM in PbO, PbS, and SnO, suggesting that these orbitals contribute to the formation of hole-transport properties in known p-type semiconductors such as PbS and SnO. – However, as shown in the next section, very similar hole-transport properties were observed in BiCuO Ch and LaCuO Ch , in contrast to the cases of PbS and SnO. Therefore, we examined further the electronic structures of BiCuO Ch using DFT calculations, as described in a later section.…”

“…Standard deviations, which are estimated from those of the lattice parameters and the fractional coordinates, are all smaller than 0.002 Å. orbitals hybridize with the VBM in PbO, PbS, and SnO, suggesting that these orbitals contribute to the formation of hole-transport properties in known p-type semiconductors such as PbS and SnO. [42][43][44] However, as shown in the next section, very similar hole-transport properties were observed in BiCuOCh and LaCuOCh, in contrast to the cases of PbS and SnO. Therefore, we examined further the electronic structures of BiCuOCh using DFT calculations, as described in a later section.…”

“…The 6s 2 electronic configuration of Bi has the potential to realize a high-mobility p-type conductor: the pseudo-closed-shell 6s 2 configuration of Bi 3+ should form largely hybridized orbitals (i.e., holetransport paths) with the p orbitals of the Ch anion at the VBM. Indeed, Sn 2+ (5s 2 ) and Pb 2+ (6s 2 ) have similar closedsubshell electronic configurations, and SnO 42 and PbS 43,44 show p-type conductions that should benefit from the hybridization of the ns orbitals with the VBM. [45][46][47] Therefore, if the doubly occupied Bi 6s orbitals hybridize with the BiCuOCh VBM, which is mainly composed of Cu 3d and Ch p orbitals, a larger VBM dispersion and a higher hole mobility compared to those of MCuOCh (M ) Y and lanthanides) should result.…”

Temperature Driven Reactant Solubilization Synthesis of BiCuOSe

“…The electronic properties of semiconductors, such as PbO, PbS, and SnO, are influenced by the contribution of lone pair-like ns electrons at the VBM, [60][61][62][63][64] so the role of analogous electronic states in BiCuOSe and BiCuOS was studied. The ns electrons of dianionic chalcogenides constitute core energy levels, but extend into the crystal lattice.…”

Predicted High Thermoelectric Performance of Quasi-Two-Dimensional Compound GeAs Using First-Principles Calculations *

“…Such a charge density distribution is also observed in other 𝑛𝑠 2 -based compounds. [9,23,24] In addition, we can also see that there is a distribution of electronic states between Ge-As atoms indicating the presence of covalent bonds between Ge-As atoms, and it forms a conductive network for hole transport of GeAs. The white background means that there is no charge density distribution in this area.…”