Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculations

Physical Chemistry Chemical Physics : PCCP
Junying ZhangNianqiang Wu

Abstract

In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 in both the visible light and ultraviolet light regions, its electronic structure has been studied using spin-polarized conventional density functional theory (DFT) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid approach. The results show that the deep localized states are formed in the forbidden band when nitrogen solely substitutes for oxygen. Introducing the interstitial Ti atom into the N-doped La2Ti2O7 photocatalyst still causes the formation of a localized energy state. Two nitrogen substitutions co-exist stably with one oxygen vacancy, creating a continuum energy band just above the valence band maximum. The formation of a continuum band instead of mid-gap states can extend the light absorption to the visible light region without increasing the charge recombination, explaining the enhanced visible light performance without deteriorating the ultraviolet light photocatalytic activity.

References

Sep 15, 1985·Physical Review. B, Condensed Matter·L J Sham, M Schlüter
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 14, 2006·The Journal of Physical Chemistry. B·Ryu AbeHideki Sugihara
Feb 21, 2006·Physical Review Letters·Matthias BatzillUlrike Diebold
Jul 21, 2006·The Journal of Physical Chemistry. B·Cristiana Di ValentinElio Giamello
Nov 11, 2008·Nature Materials·Xinchen WangMarkus Antonietti
Dec 18, 2008·Chemical Society Reviews·Akihiko Kudo, Yugo Miseki
Aug 27, 2009·Journal of the American Chemical Society·Jin WangNianqiang Wu
Mar 2, 2011·Advanced Materials·J B VarleyC G Van de Walle
Oct 6, 2011·Advanced Materials·Hua TongJinhua Ye
Mar 9, 2012·Physical Chemistry Chemical Physics : PCCP·Naoto Umezawa, Jinhua Ye
Sep 10, 2013·Physical Chemistry Chemical Physics : PCCP·Peng LiuRajeev Ahuja

❮ Previous
Next ❯

Citations

Oct 9, 2015·Physical Chemistry Chemical Physics : PCCP·Guangzhao WangGang Wu
Nov 5, 2015·Physical Chemistry Chemical Physics : PCCP·Brandon T YostAlan D Bristow
Oct 25, 2016·Chemical Society Reviews·Guan ZhangJohn T S Irvine
Sep 15, 2016·Inorganic Chemistry·Guangzhao WangHong Chen

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.