Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study
Abstract
Using first-principles density functional calculations, we investigate the relative stability and electronic structure of the grain boundaries (GBs) in zinc-blende CdTe. Among the low-Σ-value symmetric tilt Σ3 (111), Σ3 (112), Σ5 (120), and Σ5 (130) GBs, we show that the Σ3 (111)GB is always the most stable due to the absence of dangling bonds and wrong bonds. The Σ5 (120) GBs, however, are shown to be more stable than the Σ3 (112) GBs, even though the former has a higher Σ value, and the latter is often used as a model system to study GB effects in zinc-blende semiconductors. Furthermore, we find that although containing wrong bonds, the Σ5 (120) GBs are electrically benign due to the short wrong bond lengths, and thus are not as harmful as the Σ3 (112) GBs also having wrong bonds but with longer bond lengths.
- Authors:
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1341478
- Alternate Identifier(s):
- OSTI ID: 1220600
- Report Number(s):
- NREL/JA-5K00-62183
Journal ID: ISSN 1367-2630
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Published Article
- Journal Name:
- New Journal of Physics
- Additional Journal Information:
- Journal Name: New Journal of Physics Journal Volume: 17 Journal Issue: 1; Journal ID: ISSN 1367-2630
- Publisher:
- IOP Publishing
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; grain bondaries; II-VI semiconductors; impurity and defect levels in semiconductors; radiation effects in semiconductors
Citation Formats
Park, Ji-Sang, Kang, Joongoo, Yang, Ji-Hui, Metzger, Wyatt, and Wei, Su-Huai. Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study. United Kingdom: N. p., 2015.
Web. doi:10.1088/1367-2630/17/1/013027.
Park, Ji-Sang, Kang, Joongoo, Yang, Ji-Hui, Metzger, Wyatt, & Wei, Su-Huai. Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study. United Kingdom. doi:10.1088/1367-2630/17/1/013027.
Park, Ji-Sang, Kang, Joongoo, Yang, Ji-Hui, Metzger, Wyatt, and Wei, Su-Huai. Thu .
"Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study". United Kingdom. doi:10.1088/1367-2630/17/1/013027.
@article{osti_1341478,
title = {Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study},
author = {Park, Ji-Sang and Kang, Joongoo and Yang, Ji-Hui and Metzger, Wyatt and Wei, Su-Huai},
abstractNote = {Using first-principles density functional calculations, we investigate the relative stability and electronic structure of the grain boundaries (GBs) in zinc-blende CdTe. Among the low-Σ-value symmetric tilt Σ3 (111), Σ3 (112), Σ5 (120), and Σ5 (130) GBs, we show that the Σ3 (111)GB is always the most stable due to the absence of dangling bonds and wrong bonds. The Σ5 (120) GBs, however, are shown to be more stable than the Σ3 (112) GBs, even though the former has a higher Σ value, and the latter is often used as a model system to study GB effects in zinc-blende semiconductors. Furthermore, we find that although containing wrong bonds, the Σ5 (120) GBs are electrically benign due to the short wrong bond lengths, and thus are not as harmful as the Σ3 (112) GBs also having wrong bonds but with longer bond lengths.},
doi = {10.1088/1367-2630/17/1/013027},
journal = {New Journal of Physics},
number = 1,
volume = 17,
place = {United Kingdom},
year = {2015},
month = {1}
}
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1088/1367-2630/17/1/013027
DOI: 10.1088/1367-2630/17/1/013027
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 12 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Electronic and Structural Properties of a Twin Boundary in Si
journal, May 1986
- DiVincenzo, D. P.; Alerhand, O. L.; Schlüter, M.
- Physical Review Letters, Vol. 56, Issue 18
Dopant Segregation at Semiconductor Grain Boundaries through Cooperative Chemical Rebonding
journal, August 1996
- Maiti, A.; Chisholm, M. F.; Pennycook, S. J.
- Physical Review Letters, Vol. 77, Issue 7
Nanometer-Thick Equilibrium Films: The Interface Between Thermodynamics and Atomistics
journal, April 2011
- Baram, M.; Chatain, D.; Kaplan, W. D.
- Science, Vol. 332, Issue 6026
The Role of a Bilayer Interfacial Phase on Liquid Metal Embrittlement
journal, September 2011
- Luo, J.; Cheng, H.; Asl, K. M.
- Science, Vol. 333, Issue 6050
Origin of the Bismuth-Induced Decohesion of Nickel and Copper Grain Boundaries
journal, July 2013
- Kang, Joongoo; Glatzmaier, Greg C.; Wei, Su-Huai
- Physical Review Letters, Vol. 111, Issue 5
Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries
journal, June 2013
- Frolov, T.; Divinski, S. V.; Asta, M.
- Physical Review Letters, Vol. 110, Issue 25
How Polycrystalline Devices Can Outperform Single-Crystal Ones: Thin Film CdTe/CdS Solar Cells
journal, June 2004
- Visoly-Fisher, I.; Cohen, S. R.; Ruzin, A.
- Advanced Materials, Vol. 16, Issue 11
Understanding the Beneficial Role of Grain Boundaries in Polycrystalline Solar Cells from Single-Grain-Boundary Scanning Probe Microscopy
journal, March 2006
- Visoly-Fisher, I.; Cohen, S. R.; Gartsman, K.
- Advanced Functional Materials, Vol. 16, Issue 5
Local redistribution of dopants and defects induced by annealing in polycrystalline compound semiconductors
journal, October 2009
- Consonni, V.; Feuillet, G.; Barnes, J. P.
- Physical Review B, Vol. 80, Issue 16
Defect segregation at grain boundary and its impact on photovoltaic performance of CuInSe 2
journal, May 2013
- Yin, Wan-Jian; Wu, Yelong; Noufi, Rommel
- Applied Physics Letters, Vol. 102, Issue 19
Explanation of red spectral shifts at CdTe grain boundaries
journal, December 2013
- Moseley, J.; Al-Jassim, M. M.; Moutinho, H. R.
- Applied Physics Letters, Vol. 103, Issue 23
Grain-Boundary-Enhanced Carrier Collection in CdTe Solar Cells
journal, April 2014
- Li, Chen; Wu, Yelong; Poplawsky, Jonathan
- Physical Review Letters, Vol. 112, Issue 15
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008
- Poudel, B.; Hao, Q.; Ma, Y.
- Science, Vol. 320, Issue 5876, p. 634-638
High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012
- Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
- Nature, Vol. 489, Issue 7416, p. 414-418
The impact of charged grain boundaries on thin-film solar cells and characterization
journal, September 2005
- Metzger, W. K.; Gloeckler, M.
- Journal of Applied Physics, Vol. 98, Issue 6
Direct evidence for grain-boundary depletion in polycrystalline CdTe from nanoscale-resolved measurements
journal, January 2003
- Visoly-Fisher, Iris; Cohen, Sidney R.; Cahen, David
- Applied Physics Letters, Vol. 82, Issue 4
Near-field optical beam-induced currents in CdTe∕CdS solar cells: Direct measurement of enhanced photoresponse at grain boundaries
journal, October 2004
- Smith, S.; Zhang, P.; Gessert, T.
- Applied Physics Letters, Vol. 85, Issue 17
Anomalous Grain Boundary Physics in Polycrystalline : The Existence of a Hole Barrier
journal, December 2003
- Persson, Clas; Zunger, Alex
- Physical Review Letters, Vol. 91, Issue 26
Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier
journal, November 2005
- Persson, Clas; Zunger, Alex
- Applied Physics Letters, Vol. 87, Issue 21
Large Neutral Barrier at Grain Boundaries in Chalcopyrite Thin Films
journal, May 2010
- Hafemeister, Michael; Siebentritt, Susanne; Albert, Jürgen
- Physical Review Letters, Vol. 104, Issue 19
Grain-boundary recombination in Cu(In,Ga)Se2 solar cells
journal, December 2005
- Gloeckler, Markus; Sites, James R.; Metzger, Wyatt K.
- Journal of Applied Physics, Vol. 98, Issue 11
On the geometry of coincidence-site lattices
journal, August 1966
- Ranganathan, S.
- Acta Crystallographica, Vol. 21, Issue 2
Observation and first-principles calculation of buried wurtzite phases in zinc-blende CdTe thin films
journal, September 2000
- Yan, Y.; Al-Jassim, M. M.; Jones, K. M.
- Applied Physics Letters, Vol. 77, Issue 10
Structure and effects of double-positioning twin boundaries in CdTe
journal, September 2003
- Yan, Yanfa; Al-Jassim, M. M.; Jones, K. M.
- Journal of Applied Physics, Vol. 94, Issue 5
Creating a single twin boundary between two CdTe (111) wafers with controlled rotation angle by wafer bonding
journal, December 2013
- Sun, Ce; Lu, Ning; Wang, Jinguo
- Applied Physics Letters, Vol. 103, Issue 25
Nondestructive Monitoring of Defect Evolution in Epitaxial CdTe Thin Layers Grown on Si(111)
journal, January 2014
- Oliveira, J. M.; Malachias, A.; Ospina, C. A.
- The Journal of Physical Chemistry C, Vol. 118, Issue 4
Local band bending and grain-to-grain interaction induced strain nonuniformity in polycrystalline CdTe films
journal, January 2014
- Consonni, V.; Baier, N.; Robach, O.
- Physical Review B, Vol. 89, Issue 3
Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4
journal, March 2012
- Walsh, Aron; Chen, Shiyou; Wei, Su-Huai
- Advanced Energy Materials, Vol. 2, Issue 4
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
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Surface Energy and the Common Dangling Bond Rule for Semiconductors
journal, February 2004
- Zhang, S. B.; Wei, Su-Huai
- Physical Review Letters, Vol. 92, Issue 8
Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries
journal, October 2008
- Zhang, Lixin; Da Silva, Juarez L. F.; Li, Jingbo
- Physical Review Letters, Vol. 101, Issue 15
Possible effects of oxygen in Te-rich Σ3 (112) grain boundaries in CdTe
journal, September 2012
- Feng, Chunbao; Yin, Wan-Jian; Nie, Jinlan
- Solid State Communications, Vol. 152, Issue 18
Structures and Energies of Symmetrical 〈001〉 Tilt Grain Boundaries in Silicon
journal, May 1987
- Kohyama, M.
- physica status solidi (b), Vol. 141, Issue 1
The atomic and electronic structure of a (001) tilt grain boundary in Si
journal, June 1988
- Kohyama, M.; Yamamoto, R.; Ebata, Y.
- Journal of Physics C: Solid State Physics, Vol. 21, Issue 17
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Works referencing / citing this record:
Defect interactions and the role of complexes in the CdTe solar cell absorber
journal, January 2017
- Krasikov, Dmitry; Sankin, Igor
- Journal of Materials Chemistry A, Vol. 5, Issue 7
Recombination by grain-boundary type in CdTe
journal, July 2015
- Moseley, John; Metzger, Wyatt K.; Moutinho, Helio R.
- Journal of Applied Physics, Vol. 118, Issue 2
First-principles study of roles of Cu and Cl in polycrystalline CdTe
journal, January 2016
- Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang
- Journal of Applied Physics, Vol. 119, Issue 4