Quantum confinement in group III–V semiconductor 2D nanostructures

Abstract

In this work we investigate the role of quantum confinement in group III-V semiconductor thin films (2D nanostructures). To this end we have studied the electronic structure of nine materials...

In-depth first-principle study on novel MoS2 polymorphs

“…We calculated the effective masses for the semiconductor (group A) polymorphs to conrm the ndings in the band structures. In general, the effective masses of electrons and holes are relevant for the mobility, electrical resistivity, quantum connement, 46,47 and free-carrier optical response in semiconductor materials. For the rst time, effective masses are presented for seven different polymorphs of MoS 2 and are shown in Table 2.…”

Nature and Role of Surface Junctions in BiOIO3 Photocatalysts

“…However, the deviation is still significant, due to the approximations inherent to DFT functionals in reproducing the electronic levels of semiconductors. [ 59 ] Nevertheless, the deviation between CBM of Models I (1.03 eV) and II (1.62 eV) is significantly higher than the same of Model III (0.62 eV). If we consider the discussion about the thermodynamic stability of Model II and Model III interfaces which points unambiguously to the preferred formation of Model III interface, BiO‐(010)/Bi(I)‐O(100), one can conclude that both total energy and energy levels arguments suggest the formation of this junction in the BiOIO 3 samples exposing top (010) facets and lateral (100) facets.…”

“…It is important to mention that the use of slab models to simulate a surface implies that the properties are fully converged with respect to the slab size, an aspect that is often underestimated in DFT simulations of surface properties and that is particularly relevant as quantum‐size effects can alter the position of the band edges of a semiconductor nanostructure. [ 59,60 ] For this reason, we checked the role of quantum confinement on the electronic properties of BiOIO 3 surfaces, by simulating slabs on increasing thickness (Table S2, Supporting Information). We considered (010) slabs from 1.1 to 3.3 nm thick.…”

Rational Design of Semiconductor Heterojunctions for Photocatalysis

“…The impact of quantum confinement on the band gap of 2D nanostructures of group III–V semiconductors has been studied by considering nine materials, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb (CRYSTAL code, HSE06 functional). [65] Films from ∼0.5 to ∼9 nm were considered, and the properties gradually converged to the bulk ones, Figure 2 .…”