Bandgap engineering by cationic disorder: case study on AgBiS2

Literature Information

Publication Date 2017-10-02
DOI 10.1039/C7CP05118B
Impact Factor 3.676
Authors

Francesc Viñes, Francesc Illas


View Original

Abstract

The influence of cationic disorder on the electronic structure of ternary compounds, here exemplified on AgBiS2 material, is studied by means of accurate first principles periodic density functional theory based calculations. For AgBiS2 cationic disorder in going from semiconducting matildite to a metallic arrangement crystal structure is found to induce a significant decrease in the band gap, as a result of cation-disorder conduction band tail states penetrating into the matildite bandgap. Properly aligned conduction band minimum and valence band maximum show that cationic disorders lead to a noticeable drop of the former and a slight increase of the latter. The present results indicate that temperature effects triggering cationic disorder will have a beneficial effect on the photoactivity of AgBiS2 samples provided that the metallic limit is not reached.

Related Literature

Perylene-diimide for organic solar cells: current scenario and prospects in molecular geometric, functionalization, and optoelectronic properties

Pachaiyappan Murugan, Ezhakudiayan Ravindran, Vajjiram Sangeetha, Shi-Yong Liu

2023-11-14 Review Article

DOI: 10.1039/D3TA04925F

Direct measurement of the hydrogen adsorption entropy on shape-controlled Pt nanoparticles using electrochemical microcalorimetry

Luis E. Botello, José Solla-Gullón, Víctor Climent, Juan M. Feliu, Rolf Schuster

2023-10-26 Paper

DOI: 10.1039/D3TA04937J

Synergistic effect of diatomic materials on efficient formaldehyde sensing and degradation

Renkun Zhang, Liyong Gan

2023-11-20 Paper

DOI: 10.1039/D3TA06132A

Suppressing pre-aggregation to increase polymer solar cell ink shelf life

Zhen Wang, Zhengxing Peng, Nrup Balar, Harald Ade

2023-11-02 Communication

DOI: 10.1039/D3TA06617G

Thiol–yne click chemistry on carbon nanotubes for mediated bioelectrocatalytic glucose oxidation

Monica Brachi, Fabien Giroud, Alan Le Goff

2023-11-21 Paper

DOI: 10.1039/D3TA05412H

Fe-based dual-atom catalysts for the oxygen reduction reaction

Wuyi Zhang, Shiyuan Yi, Yihong Yu, Anthony Kucernak

2023-11-27 Review Article

DOI: 10.1039/D3TA05147A

A fluorescent hydrogen-bonded organic framework for highly selective sensing of mono-nitrophenol isomers in water

Yu-Xin Lin, Chenghao Jiang, Yu-Bo Wang, Jia-Xin Wang, Bin Li, Guodong Qian

2023-11-20 Paper

DOI: 10.1039/D3TA05309A

Inside front cover

2024-01-02 Cover

DOI: 10.1039/D4GC90002B

Recent advances in ambient electrochemical methane conversion to oxygenates using metal oxide electrocatalysts

Fengli Liu, Yong Yan, Ge Chen, Dong Wang

2023-12-06 Tutorial Review

DOI: 10.1039/D3GC03513A

Interfacial phosphate-like “bridge” mediates bulk charge and surface oxygenated-intermediate migration for efficient photoelectrochemical water splitting

Cheng Wang, Wei Zhang, Shuo Gu, Shengdong Sun, Meng Zhou, Wei Chen, Shikuo Li

2023-12-02 Paper

DOI: 10.1039/D3TA06203A

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.