Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001)
surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 …
surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 …
Chemical trends of surface reconstruction and band positions of nonmetallic perovskite oxides from first principles
An evolutionary algorithm search in combination with first-principles calculations is
performed to systematically predict the reconstructed surface structures of nonmetallic …
performed to systematically predict the reconstructed surface structures of nonmetallic …
p-Type semiconduction in oxides with cation lone pairs
Semiconducting oxides are valuable as thin-film displays or solar cell electrodes and are
recently of interest as back-end-of-line devices. There are numerous high-mobility n-type …
recently of interest as back-end-of-line devices. There are numerous high-mobility n-type …
Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment
Computational approaches using theoretical calculations and data scientific methods have
become increasingly important in materials science and technology, with the development of …
become increasingly important in materials science and technology, with the development of …
Full prediction of band potentials in semiconductor materials
A machine learning (ML) framework to predict the physical band potentials for a range of
semiconductor materials, from metal sulfide, oxide, and nitride, to oxysulfide and oxynitride …
semiconductor materials, from metal sulfide, oxide, and nitride, to oxysulfide and oxynitride …
Ilmenite and amorphous SnTiO 3 as p-type oxide semiconductors
A Sn2+ based oxide, ilmenite SnTiO3, is investigated as a potential p-type oxide. Due to
Sn2+ chemistry, ilmenite SnTiO3 shows a dispersive valence band with a wide band gap of …
Sn2+ chemistry, ilmenite SnTiO3 shows a dispersive valence band with a wide band gap of …
Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors
The band offsets at polar heterointerfaces that consist of group III-V zinc-blende
semiconductors are investigated by first-principles modeling using the Heyd-Scuseria …
semiconductors are investigated by first-principles modeling using the Heyd-Scuseria …
Tin dioxide coated rice husk silica as lead-acid battery positive additive for enhancing the performance under power-intensive applications
Y Wang, N Lin, D Liu, Z Liu, J Li, H Lin - Journal of Power Sources, 2024 - Elsevier
Lead-acid batteries rapidly response to instantaneous high-current, rendering them
particularly effective for high-power applications, including power traction batteries, starter …
particularly effective for high-power applications, including power traction batteries, starter …
Cooperative Interactions between Surface Terminations Explain Photocatalytic Water Splitting Activity on
Sr Ti O 3 is a highly efficient photocatalyst for the overall water splitting reaction under UV
irradiation. However, an atomic-level understanding of the active surface sites responsible …
irradiation. However, an atomic-level understanding of the active surface sites responsible …
[HTML][HTML] Correlating surface stoichiometry and termination in SrTiO3 films grown by hybrid molecular beam epitaxy
Hybrid oxide molecular beam epitaxy (hMBE), a thin-film deposition technique in which
transition metal cations are delivered using a metal-organic precursor, has emerged as the …
transition metal cations are delivered using a metal-organic precursor, has emerged as the …