Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers

Journal Article · · Physical Review Letters
 [1];  [2];  [3]
  1. Univ. of Colorado, Boulder, CO (United States). Renewable and Sustainable Energy Inst.; Southern Univ. of Science and Technology, Shenzhen (China). Shenzhen Inst. for Quantum Science and Technology, Dept. of Physics
  2. Univ. of Colorado, Boulder, CO (United States). Renewable and Sustainable Energy Inst.; Univ. Federal do ABC, Sao Paulo (Brazil). Centro de Ciencias Naturais e Humanas
  3. Univ. of Colorado, Boulder, CO (United States). Renewable and Sustainable Energy Inst.
+ Show Author Affiliations

Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were sporadically recorded in different materials without noting the mechanism: electron doping was observed to cause a portion of the lowest unoccupied band to merge into the valance band, leading to a decrease in conductivity. This behavior, that we dub as “antidoping,” was seen in rare-earth nickel oxides SmNiO3, cobalt oxides SrCoO2.5, Li-ion battery materials, and even MgO with metal vacancies. We describe the physical origin of antidoping as well as its inverse problem—the “design principles” that would enable an intelligent search of materials. Here, we find that electron antidoping is expected in materials having preexisting trapped holes and is caused by the annihilation of such “hole polarons” via electron doping. This may offer an unconventional way of controlling conductivity.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
DOE Contract Number:
SC0010467; AC02-05CH11231
OSTI ID:
1530440
Journal Information:
Physical Review Letters, Vol. 122, Issue 10; ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (37)

Correlated Perovskites as a New Platform for Super-Broadband-Tunable Photonics August 2016
Charge self-regulation upon changing the oxidation state of transition metals in insulators June 2008
Generalized Gradient Approximation Made Simple October 1996
Charge Disproportionation without Charge Transfer in the Rare-Earth-Element Nickelates as a Possible Mechanism for the Metal-Insulator Transition March 2014
Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO March 2006
Challenges for Rechargeable Li Batteries February 2010
The Enabling Electronic Motif for Topological Insulation in ABO 3 Perovskites August 2017
Increasing the Efficiency of Ideal Solar Cells by Photon Induced Transitions at Intermediate Levels June 1997
Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2IrO3 February 2017
Anionic Redox in Rechargeable Lithium Batteries June 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set July 1996
Strongly correlated perovskite fuel cells May 2016
Practical doping principles July 2003
Habituation based synaptic plasticity and organismic learning in a quantum perovskite August 2017
Oxygen Vacancy Induced Room-Temperature Metal–Insulator Transition in Nickelate Films and Its Potential Application in Photovoltaics April 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set October 1996
Perovskite nickelates as electric-field sensors in salt water December 2017
From ultrasoft pseudopotentials to the projector augmented-wave method January 1999
A comparison of defect energies in MgO using Mott-Littleton and quantum mechanical procedures October 1989
First-principles calculations for point defects in solids March 2014
V- and V0 centers in CaO single crystals June 1975
Beyond One-Electron Reaction in Li Cathode Materials:   Designing Li 2 Mn x Fe 1 - x SiO 4 July 2007
Charge storage in oxygen deficient phases of TiO2: defect Physics without defects July 2016
Predicting polaronic defect states by means of generalized Koopmans density functional calculations September 2010
Mechanism of Exact Transition between Cationic and Anionic Redox Activities in Cathode Material Li 2 FeSiO 4 October 2018
Instilling defect tolerance in new compounds September 2017
Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides January 2007
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors August 2009
Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates October 2016
Generalized Koopmans density functional calculations reveal the deep acceptor state of N O in ZnO May 2010
CrO 2 : A Self-Doped Double Exchange Ferromagnet May 1998
Origin of the band gap in the negative charge-transfer-energy compound NaCuO 2 September 1991
Oxygen holes and hybridization in the bismuthates February 2018
Magnetic interactions of Cr − Cr and Co − Co impurity pairs in ZnO within a band-gap corrected density functional approach June 2008
Electric-field control of tri-state phase transformation with a selective dual-ion switch May 2017
Colossal resistance switching and band gap modulation in a perovskite nickelate by electron doping September 2014
Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M=Mn, Fe, Co, Ni): A GGA and GGA+U study February 2009

Cited By (3)

Carrier localization in perovskite nickelates from oxygen vacancies October 2019
High-density electron doping of SmNiO 3 from first principles November 2019
Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites November 2019

Similar Records

Related Subjects