Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

Literature Information

Publication Date 2020-10-30
DOI 10.1039/D0CP04013D
Impact Factor 3.676
Authors

Michele Amato, Matteo Bertocchi, Andrea Ferretti, Daniele Varsano


View Original

Abstract

We combine density functional theory and many body perturbation theory to investigate the electronic properties of Si(100) and Ge(100) surfaces terminated with halogen atoms (–I, –Br, –Cl, –F) and other chemical functionalizations (–H, –OH, –CH3) addressing the absolute values of their work function, electronic affinity and ionization potential. Our results point out that electronic properties of functionalized surfaces strongly depend on the chemisorbed species and much less on the surface crystal orientation. The presence of halogens at the surface always leads to an increment of the work function, ionization potential and electronic affinity with respect to fully hydrogenated surfaces. On the contrary, the presence of polar –OH and –CH3 groups at the surface leads to a reduction of the aforementioned quantities with respect to the H-terminated system. Starting from the work functions calculated for the Si and Ge passivated surfaces, we apply a simple model to estimate the properties of functionalized SiGe surfaces. The possibility of modulating the work function by changing the chemisorbed species and composition is predicted. The effects induced by different terminations on the band energy line-up profile of SiGe surfaces are then analyzed. Interestingly, our calculations predict a type-II band offset for the H-terminated systems and a type-I band offset for the other cases.

Related Literature

Spectral relative standard deviation: a practical benchmark in metabolomics

Helen M. Parsons, Drew R. Ekman, Timothy W. Collette

2008-12-02 Paper

DOI: 10.1039/B808986H

Imaging mass spectrometry using chemical inkjet printing reveals differential protein expression in human oral squamous cell carcinoma

Soyab A. Patel, Alan Barnes, Neil Loftus, Rachel Martin, Philip Sloan, Nalin Thakker, Royston Goodacre

2008-10-22 Paper

DOI: 10.1039/B812533C

Gold nanoparticle-based immunoassay by using non-stripping chemiluminescence detection

Chun-Feng Duan, Yu-Qi Yu, Hua Cui

2008-07-28 Paper

DOI: 10.1039/B807163B

Contents and Chemical Technology

Front/Back Matter

DOI: 10.1039/B809781J

Detection of pathological aortic tissues by infrared multispectral imaging and chemometrics

F. Bonnier, D. Bertrand, L. Ventéo, M. Pluot, B. Baehrel, M. Manfait, G. D. Sockalingum

2008-03-13 Paper

DOI: 10.1039/B717164A

Electronic integrated multisensor tongue applied to grape juice and wine analysis

Lia Moreno i Codinachs, Antoni Baldi, Andrey Ipatov, Andrey Bratov, Cecilia Jiménez-Jorquera

2008-07-25 Paper

DOI: 10.1039/B801228H

Plasmon-controlled fluorescence: a new paradigm in fluorescence spectroscopy

Joseph R. Lakowicz, Krishanu Ray, Mustafa Chowdhury, Henryk Szmacinski, Yi Fu, Jian Zhang, Kazimierz Nowaczyk

2008-07-16 Critical Review

DOI: 10.1039/B802918K

Sequence-specific electrochemical detection of Alicyclobacillus acidoterrestrisDNA using electroconductive polymer-modified fluorine tin oxide electrodes

Katlin Ivon Barrios Eguiluz, Giancarlo Richard Salazar-Banda, Maribel Elizabeth Funes-Huacca, Juliana Vieira Alberice, Emanuel Carrilho, Sergio Antonio Spinola Machado, Luis Alberto Avaca

2008-10-29 Paper

DOI: 10.1039/B809080G

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

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.