Phase Stability and Electronic Structure of In-Free Photovoltaic Materials: Cu2ZnSiSe4, Cu2ZnGeSe4, and Cu2ZnSnSe4
スポンサーリンク
概要
- 論文の詳細を見る
We have theoretically evaluated phase stability and electronic structure of Cu2ZnSiSe4 and Cu2ZnGeSe4 and compared the results with those of Cu2ZnSnSe4. The enthalpies of formation for kesterite (KS), stannite (ST), and wurtz-stannite (WST) phases of Cu2ZnSiSe4, Cu2ZnGeSe4, and Cu2ZnSnSe4 (CZTSe) were calculated by first-principles calculations. In these three compounds, the KS phase is more stable than the ST and WST phases. The theoretical band gaps of KS-type Cu2ZnSiSe4 (1.48 eV) and Cu2ZnGeSe4 (1.10 eV) are wider than that of KS-type Cu2ZnSnSe4 (0.63 eV). The valence band maximum (VBM) of KS-type Cu2ZnIVSe4 consists of antibonding orbital of Cu 3d and Se 4p, while the conduction band minimum (CBM) consist of antibonding orbital of IV $n$s and Se 4p. The VBMs of Cu 3d + Se 4p in Cu2ZnSiSe4 and Cu2ZnGeSe4 are similar to that in Cu2ZnSnSe4. Therefore, the energy levels of VBMs in Cu2ZnIVSe4 (IV = Si, Ge) do not change so much compared with that of CZTSe. On the other hand, the energy levels of CBMs of IV $n$s + Se 4p in Cu2ZnSiSe4 and Cu2ZnGeSe4 become higher than that in Cu2ZnSnSe4. These trends in the electronic structures are explained by the schematic molecular orbital diagrams of tetrahedral CuSe47-, ZnSe46-, and IVSe44- (IV = Si, Ge, Sn) clusters.
- 2010-12-25
著者
-
Maeda Tsuyoshi
Department Of Applied Chemistry Faculty Of Science And Engineering Kinki University
-
Wada Takahiro
Department Of Intelligent Mechanical Systems Faculty Of Engineering Kagawa University
-
Nakamura Satoshi
Department Of Acoustic And Speech Research Advance Telecommunications Research Institute International
-
Maeda Tsuyoshi
Department of Materials Chemistry, Ryukoku University, Otsu 520-2194, Japan
-
Wada Takahiro
Department of Chemistry, Tokyo Metropolitan University
関連論文
- Effect of Uncertainties in Nuclear Reaction Rate on Nucleosynthesis Paths(Nuclear Physics)
- Clival Inflammation With Cavernous Sinus Thrombophlebitis and Orbital Subperiosteal Abscess : Case Report
- Photocatalytic Reduction of Nitrobenzene to Aniline in an Aqueous Suspension of Titanium(IV) Oxide Particles in the Presence of Oxalic Acid as a Hole Scavenger and Promotive Effect of Dioxygen in the System
- FRAGMENTATION HEMOLYSIS IN A PATIENT WITH HYPERTROPHIC OBSTRUCTIVE CARDIOMYOPATHY AND MITRAL VALVE PROLAPSE
- Esophageal Intramural Pseudodiverticulosis with Mallory-Weiss Syndrome : Report of a Case
- Gastrojejunocolic Fistula After Gastrectomy with Billroth II Reconstruction : Report of a Case
- Huge Cystic Lymphangioma of the Pancreas : Report of a Case
- Effect of Combination Therapy with Matrix Metalloproteinase Inhibitor MMI-166 and Mitomycin C on the Growth and Liver Metastasis of Human Colon Cancer
- Urokinase Receptor and Vascular Endothelial Growth Factor Are Synergistically Associated with the Liver Metastasis of Colorectal Cancer
- Prevention of Hepatic and Peritoneal Metastases by the Angiogenesis Inhibitor FR-118487 after Removal of Growing Tumor in Mice
- Combination Therapy with Vascular Endothelial Growth Factor Neutralizing Antibody and Mitomycin C on Human Gastric Cancer Xenograft
- Therapeutic Effect of 1 M Tegafur-0.4 M 5-Chloro-2,4-dihydroxypyridine-1 M Potassium Oxonate (S-1) on Liver Metastasis of Xenotransplanted Human Colon Carcinoma
- Transluminal Vascular Stent Implantation for a Patient with Renovascular Hypertension Due to Renal Artery Stenosis
- g-Factor of Λ in the Hypernuclei Studied from B(M1) Measurement(Proceedings of the YITP Workshop on Nuclear Matter under Extreme Conditions)
- High susceptibility of Neotricula aperta gamma-strain from Krakor and Sdau in Cambodia to Schistosoma mekongi from Khong Island in Laos
- Ferroelectric properties of NaNbO_3-BaTiO_3 thin films deposited on SrRuO_3/(001)SrTiO_3 substrate by pulsed laser deposition
- Ciclosporin Microemulsion Preconcentrate Treatment of Patients With Behcet's Disease
- Phytochrome in Cotyledons Regulates the Expression of Genes in the Hypocotyl through Auxin-Dependent and -Independent Pathways
- Cornified cell envelope formation is distinct from apoptosis in epidermal keratinocytes
- WKB Treatment of Boson Hamiltonian of Inter-Nucleus Interaction
- Fusion Dynamics of Massive Heavy-Ion Systems
- Photoluminescence properties of Cu(InGa)Se2 thin films prepared by mechanochemical process (Special issue: Nano electronic materials)
- Crohn's Disease of the Esophagus : Report of a Case
- Resonant-Inverse Photoemission Study of Pr Compounds in 4d-4f Excitation Region(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- Interpretation of Magnetic Circular Dichroism of X-ray Emission Spectra(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- MCD Study on Ce_xLa_Ni : Difference between the "Local" and "Coherent" Kondo Effect(Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties)
- Physical Properties of an 80 K-Sperconductor: Bi-Sr-Ca-Cu-O Ceramics : Electrical Properties of Condensed Matter
- Intracystic Hemorrhage of Pancreatic Serous Cystadenoma After Renal Transplantation: Report of a Case
- Dynamical Calculation of Multi-Modal Nuclear Fission of Fermium Isotopes
- Fission Width of Compound Nuclei Calculated Using the Mean First Passage Time Method
- Regression of Metastatic Liver Tumors in Rats Treated with Angiogenesis Inhibitor TNP-470 : Occurrence of Apoptosis and Necrosis
- Extracellular regulated kinase and c-Jun N-terminal kinase are activated in psoriatic involved epidermis
- Physical Vapor Deposition of Hexagonal and Tetragonal CuIn_5Se_8 Thin Films
- Microstructure of Cu(In,Ga)Se_2 Films Deposited in Low Se Vapor Pressure
- The Cell Surface Glycoprotein of Haloarcula japonica TR-1
- Thermostable Synthetic Hemoproteins : Thermophilic Xylanases Hybridized with Dioxygen-Carrying meso-Tetrakis(o-pivalamidophenyl)porphinatoiron(II) Derivative
- Antimetastatic Effect of Hepatotropic Liposomal Adriamycin on Human Metastatic Liver Tumors
- Intrahepatic cholangiojejunostomy for unresectable malignant biliary tumors with obstructive jaundice
- Cystic Adventitial Disease of the Popliteal Artery : Elongation into the Media of the Popliteal Artery and Communication with the Knee Joint Capsule : Report of a Case
- Lymphoepithelial Cyst of the Pancreas : Report of a Case
- The Fate of Small Aneurysms of the Internal Iliac Artery Following Proximal Ligation in Abdominal Aortic Aneurysm Repair
- Marginal ulceration after pylorus-preserving pancreaticoduodenectomy
- Evaluation of Deep States in Amorphous-Silicon / Silicon-Nitride System from Charge-Coupled Device Characteristics : Semiconductors and Semiconductors Devices
- Interleukin-6 (IL-6) in patients with Behcet's disease
- Thermophilic Alkaline Xylanase from Newly Isolated Alkaliphilic and Thermophilic Bacillus sp. Strain TAR-1
- Degradation of Human Hair by a Thermostable Alkaline Protease from Alkaliphilic Bacillus sp. No.AH-101
- Molecular Cloning, Nucleotide Sequence, and Expression of the Structural Gene for Alkaline Serine Protease from Alkaliphilic Bacillus sp.221
- A Novel Gene Required for the Alkaliphily of the Facultative Alkaliphile Bacillus sp. Strain C-125
- Purification and Partial Characterization of a Basic Xylanase Produced by Thermoalkaliphilic Bacillus sp. Strain TAR-1
- Light dependent greening in Arabidopsis roots
- Modeling of shape bifurcation phenomena in manipulations of deformable string objects
- The electro-oculogram (EOG) in Vogt-Koyanagi-Harada's disease
- Microscopic Derivation of the Spin-Orbit Potential of Mass-Three Nucleus : Nuclear Physics
- Evaluating the Role of Rheumatoid Factors for the Development of Rheumatoid Arthritis in a Mouse Model with a Newly Established ELISA System
- Extracellular Production of Human Tumor Necrosis Factor-α by Escherichia coli Using a Chemically-synthesized Gene(Biological Chemistry)
- Estimation of Weibull modulus from coarser defect distribution in dry-pressed alumina ceramics
- Portal Vein Thrombosis Caused by Microwave Coagulation Therapy for Hepatocellular Carcinoma : Report of a Case
- Fusion Cross Section of Massive Nuclei by Fluctuation-Dissipation Dynamics : Nuclear Physics
- Pulsed Laser Deposition of High-Quality (K, Na)NbO_3 Thin Films on SrTiO_3 Substrate Using High-Density Ceramic Targets
- First Principles Calculations of Defect Formation in In-Free Photovoltaic Semiconductors Cu2ZnSnS4 and Cu2ZnSnSe4
- Radiative Capture Cross Section for ^O(n,γ)^O and ^O(p,γ)^F below Astrophysical Energies(Nuclear Physics)
- Thyroid Surgery Using New Instruments
- Charge-Independence-Breaking Interactions in sd-Shell Nuclei : Nuclear Physics
- Additional Carbohydrate-Binding Modules Enhance the Insoluble Substrate-Hydrolytic Activity of β-1,3-Glucanase from Alkaliphilic Nocardiopsis sp. F96
- Improvement of Alkaliphily of Bacillus Alkaline Xylanase by Introducing Amino Acid Substitutions Both on Catalytic Cleft and Protein Surface
- Phase Stability and Electronic Structure of In-Free Photovoltaic Materials: Cu2ZnSiSe4, Cu2ZnGeSe4, and Cu2ZnSnSe4
- Synthesis and Structural Characterization of a Tetranuclear Platinum(II) Metallamacrocycle Containing 1,3-Diisocyanoarene Ligands
- Fabrication of Lead-Free (Na0.5K0.5)NbO3--BaZrO3--(Bi0.5Li0.5)TiO3 Ferroelectric Thin Films on (111)Pt/Ti/SiO2/(100)Si Substrate by Pulsed Laser Deposition
- Electronic Structure and Characteristics of Chemical Bonds in CuInSe2, CuGaSe2, and CuAlSe2
- Fabrication of Lead-Free (Na0.52K0.44Li0.04)(Nb0.84Ta0.10Sb0.06)O3 Piezoelectric Ceramics by a Modified Solid-State Reaction Method
- Evaluations of Phases and Vacancy Formation Energies in KNbO3 by First-Principles Calculation
- Enthalpy of Formation of Various Phases and Formation Energy of Point Defects in Perovskite-Type NaNbO3 by First-Principles Calculation
- Ferroelectric Properties of (Na0.5K0.5)NbO3–BaZrO3–(Bi0.5Li0.5)TiO3 Thin Films Deposited on Pt/(001)MgO Substrate by Pulsed Laser Deposition
- Ferroelectric NaNbO3 Ceramics Fabricated by Spark Plasma Sintering
- On the Statistical Model for Disintegration of Microclusters
- METAL SORPTION CHARACTERISTICS OF A MACROMOLECULAR RESIN CONTAINING D2EHPA
- Dielectric and Piezoelectric Properties of (A_Bi_)TiO_3-ANbO_3 (A = Na, K) Systems
- Dynamics of the Synthesis of Superheavy Elements
- Effect of Coulomb Force on the Volume Integral of Light-Ion Nuclear Potential
- Preparation of needle-like NaNbO3 by molten NaOH method
- Pulsed Laser Deposition of Ferroelectric (Na0.5K0.5)NbO3-Based Thin Films
- Study of the Difference between the Spin-Orbit Potentials of ^3He and t by the Resonating Group Method
- Monolayer Alignment and Optical Properties of Langmuir–Blodgett CuttbPc Films
- Preparation of (K_Bi_)TiO_3 Ceramics by Polymerized Complex Method and their Properties
- Structural Study of Cu-Deficient Cu2(1-x)ZnSnSe4 Solar Cell Materials by X-ray Diffraction and X-ray Absorption Fine Structure
- First-Principles Study on Cd Doping in Cu2ZnSnS4 and Cu2ZnSnSe4
- Fabrication of 100-Oriented (Na0.5K0.5)NbO3--BaZrO3--(Bi0.5Li0.5)TiO3 Films on Si Substrate Using LaNiO3 Layer
- A New Collinear-Type Energy-Filtered X-ray Photoemission Electron Microscope Equipped with a Multi-Pole Aberration-Corrected Air-Core Coil Wien Filter
- Wide Band Gap and p-Type Conductive BaCuSeF Thin Films Fabricated by Pulsed Laser Deposition
- Phase Stability and Electronic Structure of In-Free Photovoltaic Materials Cu2IISnSe4 (II: Zn, Cd, Hg)
- Surface Stabilities of Various Crystal Faces of CuInSe2 and Related Compounds by First-Principles Calculation
- Vibration-Stress Dependence of Electromechanical Characteristics for Electrostrictive Pb(Mg1/3Nb2/3)O3–Based Ceramics
- DC Bias Field Dependence on High-Power Characteristics of PbTiO3–Pb(Mg1/3Nb2/3)O3 Electrostrictive Ceramics
- Green, Orange, and Magenta Luminescence in Strontium Stannates with Perovskite-Related Structures
- First-Principles Study of Diffusion of Cu and In Atoms in CuInSe
- Study of ^O+ ^Ca Potential by the Resonating Group Method
- Ferroelectric Properties of (Na0.5K0.5)NbO3-Based Thin Films Deposited on Pt/(001)MgO Substrate by Pulsed Laser Deposition with NaNbO3 Buffer Layer
- Fabrication of Lead-Free Piezoelectric KNbO3 Ceramics by Modified Solid State Reaction Method
- Preparation of Narrow Band-Gap Cu₂Sn(S,Se)₃ and Fabrication of Film by Non-Vacuum Process (Special Issue : Solid State Devices and Materials)
- First-Principles Study of Diffusion of Cu and In Atoms in CuInSe₂ (Special Issue : Solid State Devices and Materials)