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1. 3D Lead‐Organoselenide‐Halide Perovskites and their Mixed‐Chalcogenide and Mixed‐Halide Alloys

2. Unconventional Spectral Gaps Induced by Charge Density Waves in the Weyl Semimetal (TaSe4)2I

3. Infrared emissivity behavior of doped CeO2 at high temperature.

5. Structural stability, electronic band structure, and optoelectronic properties of quaternary chalcogenide CuZn2MS4 (M = In and Ga) compounds via first principles.

6. Structural and photoluminescence properties of SrNb2O6: RE3+ (RE = Sm, Tb) phosphors for solid state lighting.

7. 二维金属有机框架电子性质的电场调控: 第一性原理研究.

8. Spin–Orbit Coupling Effect Bandgaps Engineering of the Lead‐Free Perovskites FABI3 (B = Sn or Ge) Materials for Tandem Solar Cells: First Principle Investigation of Structural and Electronic Properties.

9. Defect Engineering in Diamond-Based Semiconductors: Exploring the Role of Lithium Vacancy Defects.

10. Unraveling Lattice Dislocation‐Driven Energy Band Convergence Mechanism to Enhance Electrocatalytic Hydrogen Production in Alkaline Seawater.

11. Broadband acoustic pseudospin topological states based on the reverse spin-orbit coupling in generalized insulators.

12. On the Bulk Photovoltaic Effect in the Characterization of Strained Germanium Microstructures.

13. InP/PtS2 heterojunctions: Z-scheme photocatalysts with enhanced light absorption for high solar-to-hydrogen conversion efficiency.

14. First-principles study of the structural, electronic, magnetic and elastic properties of YxGd1-xN alloys.

15. Comprehensive investigation of the electronic properties of zinc and cobalt doped hydroxyapatite.

16. Analysing the impact of Dy dopants on Zn-based hydroxyapatites: modelling and characterization perspectives.

17. Effects of moiré lattice distortion and π bond on the superlubricity of twist MoS2/graphene and MoS2/BN heterointerfaces.

18. 基于第一性原理的镧掺杂氧化锌的性质研究.

19. Manipulation of metavalent bonding to stabilize metastable phase: A strategy for enhancing zT in GeSe

20. DFT study of electron energy loss spectra of sulfur in Janus MoSSe, MoSTe, WSSe and WSTe monolayers.

21. How to Make Semi‐Polar InGaN Light Emitting Diodes with High Internal Quantum Efficiency: The Importance of the Internal Field.

22. Study of electronic, optical, thermodynamic, and thermoelectric properties of GeC bulk and monolayer structure.

23. Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation.

24. Crystal Stability, Chemical Bonding, Optical and Thermoelectric Properties of LaAgZnX2 (X = P, As) Through First Principles Study.

25. A DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, Optical, Mechanical and Transport Properties of Novel [Ba4Sb4Se11]: Sr3+ Selenoantimonate for Optoelectronic and Energy Exploitations.

26. 能带调控与点缺陷工程改善 Cu12Sb4S13 的热电性能.

27. Hollow Fe‐Doped Ni(OH)2–NiS@Ni(OH)2 Nanorod Array with Regulated Heterostructural Interface and Band Structure for Expediting Alkaline Electrocatalytic Overall Water Splitting.

28. Band Structure Calculations, Magnetic Properties and Magnetocaloric Effect of GdCo 1.8 M 0.2 Compounds with M = Fe, Mn, Cu, Al.

29. Regulating band structure, charge transfer and separation, oxygen adsorption and activation by surface ion modification.

30. High‐Performance CaMg2Bi2‐Based Thermoelectric Materials Driven by Lattice Softening and Orbital Alignment via Cadmium Doping.

31. First-principles study of the electronic and optical properties of Nb-doped MoSe2 by tensile strain.

32. Insights into Antisite Defect Complex Induced High Ferro-Piezoelectric Properties in KNbO 3 Perovskite: First-Principles Study.

33. A new insight into vacancy modulation in lead-doped tungsten oxide nonarchitect for photoelectrochemical water splitting: An experimental and density functional theory approach.

34. First-principles study on the effect of torsional deformation on WSe2 as an anode material for calcium ion batteries.

35. Band structure study of pure and doped anatase titanium dioxide (TiO2) using first-principle-calculations: role of atomic mass of transition metal elements (TME) on band gap reduction.

36. Density Functional Investigation of [001] and [111] SiNWs and the Effect of Doping with Boron and Phosphorus.

37. Density Functional Theory Study of AlN Nanosheets with Biphenylene Structure: Stability, Electronic, Thermoelectric, Mechanical, and Optical Properties.

38. Band gap tuning and wave separator design in 3d composite slab structures based on periodic thermal fields.

39. Pressure‐Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT.

40. Structural, Energetic, and Electronic Properties of H-Interstitial in C-Monovacancy: A First-Principles Density Functional Theory.

41. A Perovskite Ferroelectric KNbO3-A(Ni1/2Sn1/2)O3 for Photocatalytic Hydrogen Production (A = Ba, Sr, Ca).

42. Superlattice Delineated Fermi Surface Nesting and Electron-Phonon Coupling in CaC 6.

43. Elastic Conductivity of Germanene Ribbons with Acceptor Defects.

44. Low‐dimension confinement effect in COF‐based hetero‐photocatalyst for energy‐conversion application.

45. Parity-dependent skin effects and topological properties in the multilayer nonreciprocal Su–Schrieffer–Heeger structures.

46. Role of outer shell electron-nuclear distant of transition metal atoms (TMA) on band gap reduction and optical properties of TiO2 semiconductor

48. Ground and Excited States of Excitons in GaSe Single Crystals

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