First-Principles Band Alignments at the Si:Anatase TiO2 Interface
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.3c02865
Abstract: TiO2 has been identified as a promising electron transport layer in Si solar cells. Experiments have revealed that the Si:TiO2 interface undergoes structural changes depending on how it was fabricated. However, less is understood about… read more here.
Keywords: alignments anatase; anatase tio2; first principles; band alignments ... See more keywords
Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility
Sign Up to like & getrecommendations! Published in 2020 at "npj Computational Materials"
DOI: 10.1038/s41524-019-0270-4
Abstract: BAs is a III–V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain effects on… read more here.
Keywords: mobility; strain effects; effects band; lattice matched ... See more keywords
Ge 4s2 lone pairs and band alignments in GeS and GeSe for photovoltaics
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Materials Chemistry A"
DOI: 10.1039/d1ta05955f
Abstract: GeS and GeSe with Ge 4s2 lone pairs shown in the structure and observed at the top of the valence band using hard and soft X-ray photoelectron spectroscopy combined with density functional theory. read more here.
Keywords: ges gese; 4s2 lone; pairs band; band alignments ... See more keywords
Electrostatic gating dependent multiple-band alignments in a high-temperature ferromagnetic Mg(OH) 2 /VS 2 heterobilayer
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.245408
Abstract: Searching for ferromagnetic (FM) van der Waals (vdW) heterostructures with high Curie temperature and multiple-band alignments is crucial to develop next-generation spintronic and optoelectronic nanodevices. Here, through first-principles methods, the FM vdW heterostructure is found… read more here.
Keywords: temperature; high temperature; multiple band; type ... See more keywords
Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2019.00047
Abstract: To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional density functional theory… read more here.
Keywords: density functional; hybrid functional; consistent hybrid; self consistent ... See more keywords