Controlling n -Type Doping in MoO 3
Abstract
Here, we study the electronic properties of native defects and intentional dopant impurities in MoO3, a widely used transparent conductor. Using first-principles hybrid functional calculations, we show that electron polarons can be self-trapped, but they can also bind to defects; thus, they play an important role in understanding the properties of doped MoO3. Our calculations show that oxygen vacancies can cause unintentional n-type doping in MoO3. Mo vacancies are unlikely to form. Tc and Re impurities on the Mo site and halogens (F, Cl, and Br) on the O site all act as shallow donors but trap electron polarons. Fe, Ru, and Os impurities are amphoteric and will compensate n-type MoO3. Mn dopants are also amphoteric, and they show interesting magnetic properties. These results support the design of doping approaches that optimally exploit functionality.
- Authors:
-
[1];
[1];
[1]
- Materials Department, University of California, Santa Barbara, California 93106-5050, United States
- Publication Date:
- Research Org.:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1345683
- Alternate Identifier(s):
- OSTI ID: 1351626
- Grant/Contract Number:
- FG02-07ER46434
- Resource Type:
- Published Article
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Name: Chemistry of Materials Journal Volume: 29 Journal Issue: 6; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Peelaers, H., Chabinyc, M. L., and Van de Walle, C. G. Controlling n -Type Doping in MoO 3. United States: N. p., 2017.
Web. doi:10.1021/acs.chemmater.6b04479.
Peelaers, H., Chabinyc, M. L., & Van de Walle, C. G. Controlling n -Type Doping in MoO 3. United States. https://doi.org/10.1021/acs.chemmater.6b04479
Peelaers, H., Chabinyc, M. L., and Van de Walle, C. G. Mon .
"Controlling n -Type Doping in MoO 3". United States. https://doi.org/10.1021/acs.chemmater.6b04479.
@article{osti_1345683,
title = {Controlling n -Type Doping in MoO 3},
author = {Peelaers, H. and Chabinyc, M. L. and Van de Walle, C. G.},
abstractNote = {Here, we study the electronic properties of native defects and intentional dopant impurities in MoO3, a widely used transparent conductor. Using first-principles hybrid functional calculations, we show that electron polarons can be self-trapped, but they can also bind to defects; thus, they play an important role in understanding the properties of doped MoO3. Our calculations show that oxygen vacancies can cause unintentional n-type doping in MoO3. Mo vacancies are unlikely to form. Tc and Re impurities on the Mo site and halogens (F, Cl, and Br) on the O site all act as shallow donors but trap electron polarons. Fe, Ru, and Os impurities are amphoteric and will compensate n-type MoO3. Mn dopants are also amphoteric, and they show interesting magnetic properties. These results support the design of doping approaches that optimally exploit functionality.},
doi = {10.1021/acs.chemmater.6b04479},
journal = {Chemistry of Materials},
number = 6,
volume = 29,
place = {United States},
year = {Mon Mar 06 00:00:00 EST 2017},
month = {Mon Mar 06 00:00:00 EST 2017}
}
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Works referenced in this record:
Photochromism induced in an electrolytically pretreated Mo03 thin film by visible light
journal, February 1992
- Yao, J. N.; Hashimoto, K.; Fujishima, A.
- Nature, Vol. 355, Issue 6361
Universal energy-level alignment of molecules on metal oxides
journal, November 2011
- Greiner, Mark T.; Helander, Michael G.; Tang, Wing-Man
- Nature Materials, Vol. 11, Issue 1
First-principles study of van der Waals interactions in MoS 2 and MoO 3
journal, July 2014
- Peelaers, H.; Van de Walle, C. G.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 30
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Influence of Lithium Insertion on the Electronic Transport in Electroactive MoO 3 Nanobelts and Classical Powders: Morphological and Particle Size Effects
journal, November 2010
- Berthumeyrie, S.; Badot, J. -C.; Pereira-Ramos, J. -P.
- The Journal of Physical Chemistry C, Vol. 114, Issue 46
Electrostatic interactions between charged defects in supercells
journal, December 2010
- Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
- physica status solidi (b), Vol. 248, Issue 5
A van der Waals Density Functional Study of MoO 3 and Its Oxygen Vacancies
journal, April 2016
- Inzani, Katherine; Grande, Tor; Vullum-Bruer, Fride
- The Journal of Physical Chemistry C, Vol. 120, Issue 16
Transition Metal Oxides for Organic Electronics: Energetics, Device Physics and Applications
journal, August 2012
- Meyer, Jens; Hamwi, Sami; Kröger, Michael
- Advanced Materials, Vol. 24, Issue 40
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Layered vanadium and molybdenum oxides: batteries and electrochromics
journal, January 2009
- Chernova, Natasha A.; Roppolo, Megan; Dillon, Anne C.
- Journal of Materials Chemistry, Vol. 19, Issue 17
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Growth and characterization of molybdenum trioxide films
journal, January 1995
- Sabhapathi, V. K.; Hussain, O. Md.; Uthanna, S.
- Journal of Materials Science Letters, Vol. 14, Issue 6
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Reversible Lithium-Ion Insertion in Molybdenum Oxide Nanoparticles
journal, October 2008
- Lee, Se-Hee; Kim, Yong-Hyun; Deshpande, Rohit
- Advanced Materials, Vol. 20, Issue 19
Computational Investigation of Electron Small Polarons in α-MoO 3
journal, July 2014
- Ding, Hong; Lin, Hao; Sadigh, Babak
- The Journal of Physical Chemistry C, Vol. 118, Issue 29
Role of the deep-lying electronic states of MoO3 in the enhancement of hole-injection in organic thin films
journal, September 2009
- Kröger, M.; Hamwi, S.; Meyer, J.
- Applied Physics Letters, Vol. 95, Issue 12
Reversible Chemochromic MoO 3 Nanoribbons through Zerovalent Metal Intercalation
journal, February 2015
- Wang, Mengjing; Koski, Kristie J.
- ACS Nano, Vol. 9, Issue 3
Synthesis and properties of thin film polymorphs of molybdenum trioxide
journal, December 1987
- Carcia, P. F.; McCarron, E. M.
- Thin Solid Films, Vol. 155, Issue 1
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
Electronic structure of anode interface with molybdenum oxide buffer layer
journal, February 2010
- Kanai, Kaname; Koizumi, Kenji; Ouchi, Satoru
- Organic Electronics, Vol. 11, Issue 2
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4′- N , N ′-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study
journal, July 2013
- Papadopoulos, Theodoros A.; Meyer, Jens; Li, Hong
- Advanced Functional Materials, Vol. 23, Issue 48
Improved performances of organic light-emitting diodes with metal oxide as anode buffer
journal, January 2007
- You, Han; Dai, Yanfeng; Zhang, Zhiqiang
- Journal of Applied Physics, Vol. 101, Issue 2
High-performance organic thin-film transistors with metal oxide/metal bilayer electrode
journal, November 2005
- Chu, Chih-Wei; Li, Sheng-Han; Chen, Chieh-Wei
- Applied Physics Letters, Vol. 87, Issue 19, Article No. 193508
Growth and characterization of molybdenum oxide nanorods by RF magnetron sputtering and subsequent annealing
journal, August 2009
- Navas, I.; Vinodkumar, R.; Lethy, K. J.
- Journal of Physics D: Applied Physics, Vol. 42, Issue 17
Mobile Polaronic States in α-MoO 3 : An ab Initio Investigation of the Role of Oxygen Vacancies and Alkali Ions
journal, April 2016
- Tahini, Hassan A.; Tan, Xin; Lou, Shi Nee
- ACS Applied Materials & Interfaces, Vol. 8, Issue 17
Molybdenum, Molybdenum Oxides, and their Electrochemistry
journal, June 2012
- Saji, Viswanathan S.; Lee, Chi‐Woo
- ChemSusChem, Vol. 5, Issue 7
Electronic structures of MoO3-based charge generation layer for tandem organic light-emitting diodes
journal, August 2010
- Bao, Q. Y.; Yang, J. P.; Li, Y. Q.
- Applied Physics Letters, Vol. 97, Issue 6
The effect of doping electrochromic molybdenum oxide with other metal oxides: Correlation of optical and kinetic properties
journal, August 1995
- Monk, P.
- Solid State Ionics, Vol. 80, Issue 1-2
Building a Fast Lane for Mg Diffusion in α-MoO 3 by Fluorine Doping
journal, September 2016
- Wan, Liwen F.; Incorvati, Jared T.; Poeppelmeier, Kenneth R.
- Chemistry of Materials, Vol. 28, Issue 19