NDLI: Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge

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Bio-inspired sensors based on photonic structures of Morpho butterfly wings: a review

Chiral fluorescent films of gold nanoclusters and photonic cellulose with modulated fluorescence emission

Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge

Effects of interlayer coupling and electric fields on the electronic structures of graphene and MoS₂ heterobilayers

DC-bias dependent impedance spectroscopy of BaTiO₃–Bi(Zn_1/2Ti_1/2)O₃ ceramics

High-efficiency solution-processed OLEDs based on cationic Ag₆Cu heteroheptanuclear cluster complexes with aromatic acetylides

Lead-free relaxor ferroelectric ceramics with high optical transparency and energy storage ability

Flexible inkjet printed high-k HfO₂-based MIM capacitors

Thermodynamic stability and control of oxygen reactivity at functional oxide interfaces: EuO on ITO

Spontaneous generation of interlayers in OPVs with silver cathodes: enhancing V_oc and lifetime

Thermal stability and electrical conductivity of carbon-enriched silicon oxycarbide

Highly transparent quantum-dot light-emitting diodes with sputtered indium-tin-oxide electrodes

A systematic modification of the large electrocaloric effect within a broad temperature range in rare-earth doped BaTiO₃ ceramics

Unconventional properties of nanometric FeO(111) films on Ru(0001): stoichiometry and surface structure

A novel Co/TiO₂ nanocomposite derived from a metal–organic framework: synthesis and efficient microwave absorption

The impact of charge transfer and structural disorder on the thermoelectric properties of cobalt intercalated TiS₂

Dielectric and photoluminescence properties of a layered perovskite-type organic–inorganic hybrid phase transition compound: NH₃(CH₂)₅NH₃MnCl₄

Towards stable deep-blue emission and low efficiency roll-off in OLEDs based on phenanthroimidazole dimers

Facile synthesis of homogeneous CuInS₂ quantum dots with tunable near-infrared emission

Lanthanide metal–organic frameworks assembled from a fluorene-based ligand: selective sensing of Pb²⁺ and Fe³⁺ ions

Energy transfer in color-tunable water-dispersible Tb–Eu codoped CaF₂ nanocrystals

Correction: Radiative and non-radiative decay rate of K₂SiF₆:Mn⁴⁺ phosphors

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Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge

Content Provider	Royal Society of Chemistry (RSC)
Author	Wolverton, Chris Snyder, G. Jeffrey Bajaj, Saurabh Doak, Jeff W. Wang, Heng
Copyright Year	2016
Abstract	The control of defects, particularly impurities, to tune the concentrations of electrons and holes is of utmost importance in the use of semiconductor materials. To estimate the amount of dopant that can be added to a semiconductor without precipitating secondary phases, a detailed phase diagram is needed. The ability of ab initio computational methods to predict defect stability can greatly accelerate the discovery of new semiconductors by calculating phase diagrams when time-consuming experimental ones are not available. DFT defect energy calculations are particularly successful in identifying doping strategies by determining the energy of multiple defect charge states in large band gap semiconductors and insulators. In metals, detailed phase diagrams can be determined from such calculations but only one, uncharged defect is needed. In this work, we have calculated dopant solubilities of Br and Na in the thermoelectric material PbSe by mapping its solvus boundaries in different regions of the respective ternary phase diagrams using DFT defect energy calculations. The narrow gap PbSe provides an example where defects with nominal charge state (based on valence counting) have properly-localized charge states. However, defects with unexpected charge states produce delocalized electrons, which are then, in effect, defects with the expected charge state. Simply applying the methods for calculating multiple defect charge states in PbSe and treating them as separate defects fails to predict properties measured by experiments. Performing thermodynamic calculations using only the expected charge states, excluding others, enables accurate prediction of experimentally measured doping efficiencies and phase diagrams. Identifying which defect charge states to include in thermodynamic calculations will expedite the use of such calculations for other semiconductors in understanding phase diagrams and devising effective doping strategies.
Starting Page	1769
Ending Page	1775
Page Count	7
File Format	HTM / HTML PDF
ISSN	20507526
Volume Number	4
Issue Number	9
Journal	Journal of Materials Chemistry C
DOI	10.1039/c5tc03970c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	PbSe Semiconductor Dopant Phase diagram Ab initio quantum chemistry methods Band gap Thermoelectric effect Solvus
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry

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Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge

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