Structural diversity and electronic properties of Cu2SnX3 (X=S, Se): A first-principles investigation

Zhai, Ying-Teng; Chen, Shiyou; Yang, Ji-Hui; Xiang, Hong-Jun; Gong, Xin-Gao; Walsh, Aron; Kang, Joongoo; Wei, Su-Huai

doi:10.1103/PhysRevB.84.075213

Title: Structural diversity and electronic properties of Cu₂SnX₃ (X=S, Se): A first-principles investigation

Authors:: Zhai, Ying-Teng; Chen, Shiyou; Yang, Ji-Hui; Xiang, Hong-Jun; Gong, Xin-Gao; Walsh, Aron; Kang, Joongoo; Wei, Su-Huai

Publication Date:: Mon Aug 15 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1100546

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 84 Journal Issue: 7; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhai, Ying-Teng, Chen, Shiyou, Yang, Ji-Hui, Xiang, Hong-Jun, Gong, Xin-Gao, Walsh, Aron, Kang, Joongoo, and Wei, Su-Huai. Structural diversity and electronic properties of Cu2SnX3 (X=S, Se): A first-principles investigation.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.84.075213.

Copy to clipboard


                    Zhai, Ying-Teng, Chen, Shiyou, Yang, Ji-Hui, Xiang, Hong-Jun, Gong, Xin-Gao, Walsh, Aron, Kang, Joongoo, & Wei, Su-Huai. Structural diversity and electronic properties of Cu2SnX3 (X=S, Se): A first-principles investigation.  United States.  https://doi.org/10.1103/PhysRevB.84.075213

Copy to clipboard


                    Zhai, Ying-Teng, Chen, Shiyou, Yang, Ji-Hui, Xiang, Hong-Jun, Gong, Xin-Gao, Walsh, Aron, Kang, Joongoo, and Wei, Su-Huai. Mon .  
"Structural diversity and electronic properties of Cu2SnX3 (X=S, Se): A first-principles investigation".  United States.  https://doi.org/10.1103/PhysRevB.84.075213.

Copy to clipboard


                    
@article{osti_1100546,

  title        = {Structural diversity and electronic properties of Cu2SnX3 (X=S, Se): A first-principles investigation},

  author       = {Zhai, Ying-Teng and Chen, Shiyou and Yang, Ji-Hui and Xiang, Hong-Jun and Gong, Xin-Gao and Walsh, Aron and Kang, Joongoo and Wei, Su-Huai},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.84.075213},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 7,

  volume       = 84,

  place        = {United States},

  year         = {Mon Aug 15 00:00:00 EDT 2011},

  month        = {Mon Aug 15 00:00:00 EDT 2011}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.84.075213

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 163 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Structural and elemental characterization of high efficiency Cu2ZnSnS4 solar cells
journal, January 2011

Wang, Kejia; Shin, Byungha; Reuter, Kathleen B.
Applied Physics Letters, Vol. 98, Issue 5
DOI: 10.1063/1.3543621

Thermally evaporated Cu2ZnSnS4 solar cells
journal, October 2010

Wang, K.; Gunawan, O.; Todorov, T.
Applied Physics Letters, Vol. 97, Issue 14
DOI: 10.1063/1.3499284

${Cu}_{2} {ZnSnS}_{4}$ as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
journal, March 2009

Paier, Joachim; Asahi, Ryoji; Nagoya, Akihiro
Physical Review B, Vol. 79, Issue 11
DOI: 10.1103/PhysRevB.79.115126

Growth and characterization of Cu2SnSe3 thin films
journal, April 2006

Babu, G. Suresh; Kumar, Y. B. Kishore; Reddy, Y. Bharath Kumar
Materials Chemistry and Physics, Vol. 96, Issue 2-3
DOI: 10.1016/j.matchemphys.2005.07.050

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
journal, January 2009

Chen, Shiyou; Gong, X. G.; Walsh, Aron
Applied Physics Letters, Vol. 94, Issue 4
DOI: 10.1063/1.3074499

Fabrication of 7.2% Efficient CZTSSe Solar Cells Using CZTS Nanocrystals
journal, December 2010

Guo, Qijie; Ford, Grayson M.; Yang, Wei-Chang
Journal of the American Chemical Society, Vol. 132, Issue 49
DOI: 10.1021/ja108427b

Hexagonal Cu2SnS3 with metallic character: Another category of conducting sulfides
journal, October 2007

Wu, Changzheng; Hu, Zhenpeng; Wang, Chengle
Applied Physics Letters, Vol. 91, Issue 14
DOI: 10.1063/1.2790491

Crystal growth and structure, electrical, and optical characterization of the semiconductor Cu2SnSe3
journal, August 2001

Marcano, G.; Rincón, C.; de Chalbaud, L. M.
Journal of Applied Physics, Vol. 90, Issue 4
DOI: 10.1063/1.1383984

Preparation and characterization of ternary Cu–Sn–E (E=S, Se) semiconductor nanocrystallites via a solvothermal element reaction route
journal, September 2003

Chen, Xiangying; Wang, Xiong; An, Changhua
Journal of Crystal Growth, Vol. 256, Issue 3-4
DOI: 10.1016/S0022-0248(03)01338-1

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Defect physics of the kesterite thin-film solar cell absorber Cu₂ZnSnS₄
journal, January 2010

Chen, Shiyou; Gong, X. G.; Walsh, Aron
Applied Physics Letters, Vol. 96, Issue 2, Article No. 021902
DOI: 10.1063/1.3275796

Synthesis of Cu ₂ ZnSnS ₄ Nanocrystal Ink and Its Use for Solar Cells
journal, August 2009

Guo, Qijie; Hillhouse, Hugh W.; Agrawal, Rakesh
Journal of the American Chemical Society, Vol. 131, Issue 33
DOI: 10.1021/ja904981r

Synthesis of Quaternary Chalcogenide Nanocrystals: Stannite Cu ₂ Zn _x Sn _y Se _{1+ x +2 y}
journal, April 2010

Shavel, Alexey; Arbiol, Jordi; Cabot, Andreu
Journal of the American Chemical Society, Vol. 132, Issue 13
DOI: 10.1021/ja909498c

Cu[sub 2]SnS[sub 3] and Cu[sub 4]SnS[sub 4] Thin Films via Chemical Deposition for Photovoltaic Application
journal, January 2010

Avellaneda, David; Nair, M. T. S.; Nair, P. K.
Journal of The Electrochemical Society, Vol. 157, Issue 6
DOI: 10.1149/1.3384660

Determination of band gap energy (Eg) of Cu2ZnSnSe4 thin films: On the discrepancies of reported band gap values
journal, July 2010

Ahn, SeJin; Jung, Sunghun; Gwak, Jihye
Applied Physics Letters, Vol. 97, Issue 2
DOI: 10.1063/1.3457172

Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs
journal, May 1997

Zhang, S. B.; Wei, Su-Huai; Zunger, Alex
Physical Review Letters, Vol. 78, Issue 21
DOI: 10.1103/PhysRevLett.78.4059

Texture inheritance in thin-film growth of Cu2ZnSnS4
journal, July 2009

Weber, A.; Schmidt, S.; Abou-Ras, D.
Applied Physics Letters, Vol. 95, Issue 4
DOI: 10.1063/1.3192357

Phase diagrams of the quasi-binary systems Cu2S–SiS2 and Cu2SiS3–PbS and the crystal structure of the new quaternary compound Cu2PbSiS4
journal, August 2005

Olekseyuk, I. D.; Piskach, L. V.; Zhbankov, O. Ye.
Journal of Alloys and Compounds, Vol. 399, Issue 1-2
DOI: 10.1016/j.jallcom.2005.03.086

Crystal structure and twinning of monoclinic Cu2SnS3
journal, July 2000

Onoda, Mitsuko; Chen, Xue-an; Sato, Akira
Materials Research Bulletin, Vol. 35, Issue 9
DOI: 10.1016/S0025-5408(00)00347-0

Synthesis, Electrical Conductivity, and Crystal Structure of Cu4Sn7S16and Structure Refinement of Cu2SnS3
journal, August 1998

Chen, Xue-an; Wada, Hiroaki; Sato, Akira
Journal of Solid State Chemistry, Vol. 139, Issue 1
DOI: 10.1006/jssc.1998.7822

Crystal structure refinement of the semiconducting compound Cu2SnSe3 from X-ray powder diffraction data
journal, December 2003

Delgado, G. E.; Mora, A. J.; Marcano, G.
Materials Research Bulletin, Vol. 38, Issue 15
DOI: 10.1016/j.materresbull.2003.09.017

Structural and optical properties of Cu2SnS3 sprayed thin films
journal, February 2009

Bouaziz, M.; Amlouk, M.; Belgacem, S.
Thin Solid Films, Vol. 517, Issue 7
DOI: 10.1016/j.tsf.2008.11.039

Intrinsic point defects and complexes in the quaternary kesterite semiconductor ${Cu}_{2} {ZnSnS}_{4}$
journal, June 2010

Chen, Shiyou; Yang, Ji-Hui; Gong, X. G.
Physical Review B, Vol. 81, Issue 24
DOI: 10.1103/PhysRevB.81.245204

Cu _x SnS _x+1 (x = 2, 3) thin films grown by sulfurization of metallic precursors deposited by dc magnetron sputtering
journal, January 2010

Fernandes, P. A.; Salomé, P. M. P.; da Cunha, A. F.
physica status solidi (c)
DOI: 10.1002/pssc.200982746

New routes to sustainable photovoltaics: evaluation of Cu ₂ ZnSnS ₄ as an alternative absorber material
journal, September 2008

Scragg, Jonathan J.; Dale, Philip J.; Peter, Laurence M.
physica status solidi (b), Vol. 245, Issue 9
DOI: 10.1002/pssb.200879539

Local structure of ${CuIn}_{3} {Se}_{5} :$ X-ray absorption fine structure study and first-principles calculations
journal, August 2003

Chang, C. -H.; Wei, Su-Huai; Johnson, J. W.
Physical Review B, Vol. 68, Issue 5
DOI: 10.1103/PhysRevB.68.054108

Detection of a ZnSe secondary phase in coevaporated Cu2ZnSnSe4 thin films
journal, March 2011

Redinger, Alex; Hönes, Katja; Fontané, Xavier
Applied Physics Letters, Vol. 98, Issue 10
DOI: 10.1063/1.3558706

Similar Records in DOE PAGES and OSTI.GOV collections:

Structural Diversity and Electronic Properties of Cu2SnX3(X = S, Se): A First-Principles Investigation

Journal Article Zhai, Y. T. ; Chen, S. Y. ; Yang, J. H. ; ... - Physical Review B
https://doi.org/10.1103/PhysRevB.84.075213
First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides

Journal Article Hussain, Sajjad ; Murtaza, G., E-mail: murtaza@icp.edu.pk ; Haidar Khan, Shah ; ... - Materials Research Bulletin

Highlights: • Copper based quaternary chalcogenides are important for optoelectronic devices. • The WC-GGA shows that the materials are metallic in nature. • The EV-GGA predicts better band gaps compared to WC-GGA. • Absorption peaks are high in the visible and ultraviolet energy regions. • All the semiconductors have figure of merit above 0.70. - Abstract: In this work, structural, electronic, optical and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) have been studied through the full potential linearized augmented plane wave method. Calculated ground state lattice parameters are in good agreement with the experimental results. Latticemore »« less
https://doi.org/10.1016/J.MATERRESBULL.2016.03.001
Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} and Ca{sub 4}Fe{sub 2}Cu{sub 2}Se{sub 2}O{sub 6} from first principles calculations

Journal Article Suetin, D. V. ; Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru - Journal of Solid State Chemistry

The crystal structure, electronic, magnetic properties and inter-atomic bonding in recently synthesized five-component Fe-containing oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}Ch{sub 2}O{sub 6}, where Ch are S or Se, which unlike all other related materials contain Fe atoms in 2D perovskite-like oxide blocks (Ca{sub 4}Fe{sub 2}O{sub 6}), were probed by means of first-principle FLAPW-GGA calculations. We found that these materials can be characterized as antiferromagnetic ionic semiconductors, composed of alternating non-magnetic chalcogenide blocks (Cu{sub 2}Ch{sub 2}) and antiferromagnetic oxide blocks (Ca{sub 4}Fe{sub 2}O{sub 6}) with S-AFM spin configuration for Fe sublattice; the interaction between these building blocks is ionic. Moreover, our resultsmore »« less
https://doi.org/10.1016/J.JSSC.2012.04.045
First principle study of structural, electronic, optical, and transport properties of ternary compounds NaGaX{sub 2} (X = S, Se, and Te) in tetragonal chalcopyrite phase

Journal Article Yaseen, Muhammad Shahzad, E-mail: m-shahzad1981@yahoo.com ; Murtaza, G., E-mail: gmrai@gcu.edu.pk ; Arif Khalil, R. M. - Optical and Quantum Electronics

Eemploying the all electron full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method based on density functional theory (DFT) structural, electronic, optical, and transport properties of compounds NaGaX{sub 2} (X = S, Se, and Te) in tetragonal phase have been investigated at ground state. The exchange-correlation effects have been included using the Wu Cohen (WC) generalized gradient approximation (GGA) and modified Becke–Johnson (mBJ) exchange potentials. Enthalpy of formation values ensure that crystal structures are stable in tetragonal chalcopyrite phase. Total and partial density of states, and band structures have been plotted to calculate electronic properties which exhibits direct band gapmore »« less
https://doi.org/10.1007/S11082-019-2077-4
Structural investigation of the Cu{sub 2}Se-In{sub 2}Se{sub 3}-Ga{sub 2}Se{sub 3} phase diagram, X-ray photoemission and optical properties of the Cu{sub 1-z}(In{sub 0.5}Ga{sub 0.5}){sub 1+z/3}Se{sub 2} compounds

Journal Article Souilah, M ; Lafond, A ; Guillot-Deudon, C ; ... - Journal of Solid State Chemistry

Structures of compounds in the Cu{sub 2}Se-In{sub 2}Se{sub 3}-Ga{sub 2}Se{sub 3} system have been investigated through X-ray diffraction. Single crystal structure studies for the so-called stoichiometric compounds Cu(In,Ga)Se{sub 2} (CIGSe) confirm that the chalcopyrite structure (space group I4-bar 2d) is very flexible and can adapt itself to the substitution of Ga for In. On the other hand a structure modification is evidenced in the Cu{sub 1-z}(In{sub 0.5}Ga{sub 0.5}){sub 1+z/3}Se{sub 2} series when the copper vacancy ratio (z) increases; the chalcopyrite structure turns to a modified-stannite structure (I4-bar 2m) when z{>=}0.26. There is a continuous evolution of the structure from Cu{submore »« less
https://doi.org/10.1016/j.jssc.2010.08.014

Similar Records

Title: Structural diversity and electronic properties of Cu2SnX3 (X=S, Se): A first-principles investigation

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Structural and elemental characterization of high efficiency Cu2ZnSnS4 solar cells journal, January 2011

Thermally evaporated Cu2ZnSnS4 solar cells journal, October 2010

Cu 2 ZnSnS 4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study journal, March 2009

Growth and characterization of Cu2SnSe3 thin films journal, April 2006

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights journal, January 2009

Fabrication of 7.2% Efficient CZTSSe Solar Cells Using CZTS Nanocrystals journal, December 2010

Hexagonal Cu2SnS3 with metallic character: Another category of conducting sulfides journal, October 2007

Crystal growth and structure, electrical, and optical characterization of the semiconductor Cu2SnSe3 journal, August 2001

Preparation and characterization of ternary Cu–Sn–E (E=S, Se) semiconductor nanocrystallites via a solvothermal element reaction route journal, September 2003

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4 journal, January 2010

Synthesis of Cu 2 ZnSnS 4 Nanocrystal Ink and Its Use for Solar Cells journal, August 2009

Synthesis of Quaternary Chalcogenide Nanocrystals: Stannite Cu 2 Zn x Sn y Se 1+ x +2 y journal, April 2010

Cu[sub 2]SnS[sub 3] and Cu[sub 4]SnS[sub 4] Thin Films via Chemical Deposition for Photovoltaic Application journal, January 2010

Determination of band gap energy (Eg) of Cu2ZnSnSe4 thin films: On the discrepancies of reported band gap values journal, July 2010

Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs journal, May 1997

Texture inheritance in thin-film growth of Cu2ZnSnS4 journal, July 2009

Phase diagrams of the quasi-binary systems Cu2S–SiS2 and Cu2SiS3–PbS and the crystal structure of the new quaternary compound Cu2PbSiS4 journal, August 2005

Crystal structure and twinning of monoclinic Cu2SnS3 journal, July 2000

Synthesis, Electrical Conductivity, and Crystal Structure of Cu4Sn7S16and Structure Refinement of Cu2SnS3 journal, August 1998

Crystal structure refinement of the semiconducting compound Cu2SnSe3 from X-ray powder diffraction data journal, December 2003

Structural and optical properties of Cu2SnS3 sprayed thin films journal, February 2009

Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu 2 ZnSnS 4 journal, June 2010

Cu x SnS x+1 (x = 2, 3) thin films grown by sulfurization of metallic precursors deposited by dc magnetron sputtering journal, January 2010

New routes to sustainable photovoltaics: evaluation of Cu 2 ZnSnS 4 as an alternative absorber material journal, September 2008

Local structure of CuIn 3 Se 5 : X-ray absorption fine structure study and first-principles calculations journal, August 2003

Detection of a ZnSe secondary phase in coevaporated Cu2ZnSnSe4 thin films journal, March 2011

Title: Structural diversity and electronic properties of Cu₂SnX₃ (X=S, Se): A first-principles investigation

Generalized Gradient Approximation Made Simple
journal, October 1996

Structural and elemental characterization of high efficiency Cu2ZnSnS4 solar cells
journal, January 2011

Thermally evaporated Cu2ZnSnS4 solar cells
journal, October 2010

${Cu}_{2} {ZnSnS}_{4}$ as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
journal, March 2009

Growth and characterization of Cu2SnSe3 thin films
journal, April 2006

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
journal, January 2009

Fabrication of 7.2% Efficient CZTSSe Solar Cells Using CZTS Nanocrystals
journal, December 2010

Hexagonal Cu2SnS3 with metallic character: Another category of conducting sulfides
journal, October 2007

Crystal growth and structure, electrical, and optical characterization of the semiconductor Cu2SnSe3
journal, August 2001

Preparation and characterization of ternary Cu–Sn–E (E=S, Se) semiconductor nanocrystallites via a solvothermal element reaction route
journal, September 2003

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Defect physics of the kesterite thin-film solar cell absorber Cu₂ZnSnS₄
journal, January 2010

Synthesis of Cu ₂ ZnSnS ₄ Nanocrystal Ink and Its Use for Solar Cells
journal, August 2009

Synthesis of Quaternary Chalcogenide Nanocrystals: Stannite Cu ₂ Zn _x Sn _y Se _{1+ x +2 y}
journal, April 2010

Cu[sub 2]SnS[sub 3] and Cu[sub 4]SnS[sub 4] Thin Films via Chemical Deposition for Photovoltaic Application
journal, January 2010

Determination of band gap energy (Eg) of Cu2ZnSnSe4 thin films: On the discrepancies of reported band gap values
journal, July 2010

Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs
journal, May 1997

Texture inheritance in thin-film growth of Cu2ZnSnS4
journal, July 2009

Phase diagrams of the quasi-binary systems Cu2S–SiS2 and Cu2SiS3–PbS and the crystal structure of the new quaternary compound Cu2PbSiS4
journal, August 2005

Crystal structure and twinning of monoclinic Cu2SnS3
journal, July 2000

Synthesis, Electrical Conductivity, and Crystal Structure of Cu4Sn7S16and Structure Refinement of Cu2SnS3
journal, August 1998

Crystal structure refinement of the semiconducting compound Cu2SnSe3 from X-ray powder diffraction data
journal, December 2003

Structural and optical properties of Cu2SnS3 sprayed thin films
journal, February 2009

Intrinsic point defects and complexes in the quaternary kesterite semiconductor ${Cu}_{2} {ZnSnS}_{4}$
journal, June 2010

Cu _x SnS _x+1 (x = 2, 3) thin films grown by sulfurization of metallic precursors deposited by dc magnetron sputtering
journal, January 2010

New routes to sustainable photovoltaics: evaluation of Cu ₂ ZnSnS ₄ as an alternative absorber material
journal, September 2008

Local structure of ${CuIn}_{3} {Se}_{5} :$ X-ray absorption fine structure study and first-principles calculations
journal, August 2003

Detection of a ZnSe secondary phase in coevaporated Cu2ZnSnSe4 thin films
journal, March 2011