Cu2ZnSnS4 nanoparticles with sizes of 2-5 nm, synthesized in hot organic solutions, exhibited size-dependent photoelectrochemical properties due to the quantum size effect. The potentials of the valence band edge and conduction band edge of the nanoparticles, experimentally determined by photoelectrochemical measurements, were shifted more positively and more negatively, respectively, with a de...

Carbon nanotubes exhibit a variety of unique electrical, mechanical, magnetic, and optical properties that make them attractive for potential applications in nanotechnology. In this project the energy band structure of single-walled carbon nanotubes of arbitrary chirality is computed using a tight binding scheme that is generalized to include second nearest neighbor interactions. Plots of this ...

Boron arsenide, the typically-ignored member of the III–V arsenide series BAs–AlAs–GaAs– InAs is found to resemble silicon electronically: its Γ conduction band minimum is p-like (Γ15), not s-like (Γ1c), it has an X1c-like indirect band gap, and its bond charge is distributed almost equally on the two atoms in the unit cell, exhibiting nearly perfect covalency. The reasons for these are tracked...

We examine band-structure engineering in extremely tetragonal ferroelectric perovskites (ABO3) to make these materials suitable for photovoltaic applications. Using first-principles calculations, we study how B-site ordering, lattice strain, cation identity, and oxygen octahedral cage tilts affect the energies and the compositions of the valence and conduction bands. We find that extreme tetrag...

The energy-band alignments for zb-ZnSe(001)/a-Zn 3 P 2 (001), w-CdS(0001)/a-Zn 3 P 2 (001), and w-ZnO(0001)/a-Zn 3 P 2 (001) heterojunctions have been determined using high-resolution x-ray photoelectron spectroscopy via the Kraut method. Ab initio hybrid density functional theory calculations of the valence-band density of states were used to determine the energy differences between the core l...

Using high-resolution angle-resolved photoemission spectroscopy (ARPES), the topological property of the three-dimensional Bi(111) films grown on the Bi2Te3(111) substrate were studied. Very different from the bulk Bi, we found another surface band near the point besides the two well-known surface bands on the 30 nm films. With this new surface band, the bulk valence band and the bulk conductio...

We present a first principle investigation of the electronic structure and the band gap bowing parameter of zinc-blende AlxGa1−xN using both local density approximation and screened-exchange density functional method. The calculated sX-LDA band gaps for GaN and AlN are 95% and 90% of the experimentally observed values, respectively, while LDA underestimates the gaps to 62% and 70%. In contrast ...

Among the causes of degradation performance kesterite-based solar cells is wrong choice n-type buffer layer which has direct repercussions on unfavorable band alignment, conduction offset (CBO) at interface absorber/buffer junction one major lower VOC. In this work, effect CBO (CZTS/Cd(1-x)ZnxS) as a function x composition Zn with respect to (Zn+Cd) studied using SCAPS-1D simulator package. The...