Theoretical prediction for the band gap of semiconductor nanoparticles as function of bond number

Modulation of the Phase Transition Behavior of VO2 Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

“…The band gap reflects the valence electron binding strength of a semiconductor and is related to the crystal structure and bonding properties of its constituent atoms. As shown in a previous study, 29 the band gap is closely related to the cohesive energy and is affected by size. Yang et al 31 proposed a simple model to investigate the size-dependent band gap of nanoscale semiconductors based on the intrinsic relationship between the band gap and cohesive energy.…”

“…For CdS semiconductor nanocrystals, the band gap decreases with increasing particle size. 29 Few studies have characterized the phase transition behavior of VO 2 based on its cohesive energy.…”

“…Moreover, the introduction of Zr 4+ will make the monoclinic lattice of VO 2 distort and then lead to formation of a rutile lattice of VO 2 . For CdS semiconductor nanocrystals, the band gap decreases with increasing particle size . Few studies have characterized the phase transition behavior of VO 2 based on its cohesive energy.…”

Theoretical Prediction for Band Gap of Semiconducting Nanoparticles

“…Like crystalline potential V, the atomic cohesive energy ECis also a measure of total inter-atomic interactions. Thus, we can write EC∝V and hence ΔEC (D) ∝ ΔV(D) [29] and consequently 4 ( ) ( )…”