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Title: Controlling n-type doping in MoO 3

Here, we study the electronic properties of native defects and intentional dopant impurities in MoO 3, 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 MoO 3. Our calculations show that oxygen vacancies can cause unintentional n-type doping in MoO 3. 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 MoO 3. Mn dopants are also amphoteric, and they show interesting magnetic properties. These results support the design of doping approaches that optimally exploit functionality.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Grant/Contract Number:
FG02-07ER46434
Type:
Published Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 6; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Research Org:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1345683
Alternate Identifier(s):
OSTI ID: 1351626

Peelaers, H., Chabinyc, M. L., and Van de Walle, C. G.. Controlling n-type doping in MoO3. United States: N. p., Web. doi:10.1021/acs.chemmater.6b04479.
Peelaers, H., Chabinyc, M. L., & Van de Walle, C. G.. Controlling n-type doping in MoO3. United States. doi:10.1021/acs.chemmater.6b04479.
Peelaers, H., Chabinyc, M. L., and Van de Walle, C. G.. 2017. "Controlling n-type doping in MoO3". United States. doi:10.1021/acs.chemmater.6b04479.
@article{osti_1345683,
title = {Controlling n-type doping in MoO3},
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 = {2017},
month = {2}
}