All Stories

  1. Exploring performances of hybrid perovskites tin-based photovoltaic solar cells: Non-equilibrium Green's functions and macroscopic approaches
  2. Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13: Ab-initio and Boltzmann transport theory
  3. Tailoring optoelectronic properties of monolayer transition metal dichalcogenide through alloying
  4. Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory
  5. Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model
  6. Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO3
  7. Synthesis, molecular structure, spectroscopic properties and biological evaluation of 4-substituted-N-(1H-tetrazol-5-yl)benzenesulfonamides: Combined experimental, DFT and docking study
  8. Room temperature ferromagnetism in ball milled Cu-doped ZnO nanocrystallines: an experimental and first-principles DFT studies
  9. Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries
  10. Europium incorporation dynamics within NiO films deposited by sol-gel spin coating: Experimental and theoretical studies
  11. Density Functional Theory Investigations of the Optoelectronic Properties of Li2MnGeS4 and Li2CoSnS4
  12. Exploring N3 ruthenium dye adsorption onto ZnTiO3 (101) and (110) surfaces for dye sensitized solar cell applications: Full computational study
  13. Improving stability of zinc nanoparticles in chitosan solution with a nanosecond pulsed laser
  14. Toward development of high-performance perovskite solar cells based on CH3NH3GeI3 using computational approach
  15. Extremely Low-Loss Broadband Thermal Infrared Absorber Based on Tungsten Metamaterial
  16. Removal of Cd(II) from industrial wastewater using locally available Bentonite Clay
  17. Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al, Ga, In) from electronic transitions
  18. Enhanced thermoelectric properties of ASbO 3 due to decreased band gap through modified becke johnson potential scheme
  19. Effect of (Cd, Al) Co-doping and hydrogenation on the long-range ferromagnetic ordering of ZnO: Experimental and DFT studies
  20. Engineering the electronic band structures of novel cubic structured germanium monochalcogenides for thermoelectric applications
  21. On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calcul...
  22. Electronic and optical properties of functionalized zigzag ZnO nanotubes
  23. Optoelectronic and Thermoelectric Properties of Bi2OX2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices
  24. Shaping the Magnetic Properties of BaFeO3 Perovskite-Type by Alkaline-Earth Doping
  25. Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal
  26. Polymorph phosphor SrSi2O2N2:Eu2+ optoelectronic properties for highly efficient LED: ab-initio calculations
  27. Optoelectronic Structure and Related Transport Properties of Ag2Sb2O6 and Cd2Sb2O7
  28. Tailoring the electronic structure and optical properties of cadmium doped Zinc oxides nanosheet
  29. DFT study of optoelectronic and magnetic properties of iron-containing diamond-like materials Ag 2 FeSiS 4 , Li 2 FeSnS 4 , and Li 2 FeGeS 4
  30. Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary
  31. Magnetic and electronic properties of Neptunium chalcogenides from GGA + U + SOC and DFT investigations
  32. Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4]
  33. Engineering of highly mismatched alloy with semiconductor and semi-metallic substituent's for photovoltaic applications
  34. Designing a molecular device for organic solar cell applications based on Vinazene: I-V characterization and efficiency predictions
  35. Transport Phenomenon in Boron–GroupV Linear Atomic Chains Under Tensile Stress for Nanoscale Devices and Interconnects: First Principles Analysis
  36. Predicted Thermoelectric Properties of the Layered XBi4S7 (X = Mn, Fe) Based Materials: First Principles Calculations
  37. Exploring the thermoelectric and magnetic properties of uranium selenides: Tl2Ag2USe4 and Tl3Cu4USe6
  38. Optoelectronic structure and related transport properties of BiCuSeO-based oxychalcogenides: First principle calculations
  39. DFT combined to Boltzmann transport theory for optoelectronic and thermoelectric properties investigations for monoclinic metallic selenide: Cu5Sn2Se7
  40. Doping-induced stability in vanadium-doped ZnO quantum well wires (QWW): Combination of DFT calculations within experimental measurements
  41. Density-functional theory study of high hydrogen content complex hydrides Mg(BH 4 ) 2 at low temperature
  42. Computational modeling and characterization of X–Bi (X = B, Al, Ga, In) compounds: Prospective optoelectronic materials for infrared/near infra applications
  43. Dominant ferromagnetic coupling over antiferromagnetic in Ni doped ZnO: First-principles calculations
  44. First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface
  45. Optoelectronic Characterization of Cu-Phthalocyanine Molecule and β-Molecular Crystal for Organic Photovoltaic Applications
  46. Engel-Vosko generalized gradient approximation within DFT investigations of optoelectronic and thermoelectric properties of copper thioantimonates(III) and thioarsenate(III) for solar-energy conversion
  47. Enhanced electrical model for dye-sensitized solar cell characterization
  48. Engel-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4
  49. Modified Becke–Johnson (mBJ) exchange potential investigations of the optoelectronic structure of the quaternary diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4
  50. Stability and morphology-dependence of Sc3+ ions incorporation and substitution kinetics within ZnO host lattice
  51. DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa 4 Q 7 (Q = S, Se) compounds: Transparent materials for large energy conversion
  52. Exploring the electronic structure and optical properties of new inorganic luminescent materials Ba(Si,Al)5(O,N)8 compounds for light-emitting diodes devices
  53. Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs2 (A=K, Rb)
  54. Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl2PbXY4 (X = Zr, Hf and Y = S, Se)
  55. Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications
  56. Tuning Magnetic Properties of BiFeO3Thin Films by Controlling Rare-Earth Doping: Experimental and First-Principles Studies
  57. A novel approach for the synthesis of tin antimony sulphide thin films for photovoltaic application
  58. First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications
  59. Exploring the optoelectronic structure and thermoelectricity of recent photoconductive chalcogenides compounds, CsCdInQ3 (Q = Se, Te)
  60. Revealing a room temperature ferromagnetism in cadmium oxide nanoparticles: an experimental and first-principles study
  61. DFT characterization of cadmium doped zinc oxide for photovoltaic and solar cell applications
  62. Electronic structure and mechanical properties of ternary ZrTaN alloys studied byab initiocalculations and thin-film growth experiments
  63. Characterization of DGFET properties from multiscale modeling: Effects of oxide thickness and temperature
  64. Effect of alloying on elastic properties of ZrN based transition metal nitride alloys
  65. Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke–Johnson potential
  66. GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO
  67. Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride
  68. Tailoring ferromagnetism in chromium-doped zinc oxide
  69. Mutual alloying of XAs (X=Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applications
  70. Ferromagnetism in Cr-doped passivated AlN nanowires
  71. Theoretical Assessment of the Mechanical, Electronic, and Vibrational Properties of the Paramagnetic Insulating Cerium Dioxide and Investigation of Intrinsic Defects
  72. Understanding the Numerical Resolution of Perturbed Soliton Propagation in Single Mode Optical Fiber
  73. Electronic structure engineering of ZnO with the modified Becke–Johnson exchange versus the classical correlation potential approaches
  74. First principle investigations of the physical properties of hydrogen-rich MgH2
  75. The origin of magnetism in transition metal-doped ZrO2thin films: experiment and theory
  76. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides
  77. Ab initioinvestigations of the strontium gallium nitride ternaries Sr3GaN3and Sr6GaN5: promising materials for optoelectronic
  78. Spin-polarization reversal at the interface between benzene and Fe(100)
  79. DFT+U study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxide
  80. Ferromagnetism carried by highly delocalized hybrid states in Sc-doped ZnO thin films
  81. Structure, Elastic Stiffness, and Hardness of Os1–xRuxB2 Solid Solution Transition-Metal Diborides
  82. Evidence of Coulomb correction and spin–orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
  83. Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA+U approaches
  84. On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
  85. Advances in science and technology of Mn+1AXn phases
  86. Ab initio investigation on the magnetic ordering in Gd doped ZnO
  87. Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations
  88. Optical properties of thermochromic VO2 thin films on stainless steel: Experimental and theoretical studies
  89. Cr-Doped III–V Nitrides: Potential Candidates for Spintronics
  90. Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications
  91. Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations
  92. Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms
  93. Origin of incompressibility and hardness from electronic and mechanical properties of hard material ruthenium diboride
  94. Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr2AC
  95. Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
  96. : A potential candidate for spintronic applications by ab initio calculations
  97. First-Principles Investigations of the Physical Properties of Magnesium Nitridoboride
  98. Steric effect on the M site of nanolaminate compounds M2SnC (M = Ti, Zr, Hf and Nb)
  99. Theoretical study of structural parameters and energy gap composition dependence of Ga1−xBxN alloys
  100. Analysis of Mn K edge X-ray absorption spectrum in by full potential calculations
  101. Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2
  102. Electronic structure and magnetism of Eu-doped GaN: first-principles study based on LDA+U
  103. Structure and mechanical stability of molybdenum nitrides: A first-principles study
  104. Investigation of structural stability and electronic properties of CuN, AgN and AuN by first principles calculations
  105. Ab initio study of electronic structures and magnetism in ZnMnTe and CdMnTe diluted magnetic semiconductors
  106. Ab initio study of structural parameters and gap bowing in zinc-blende AlxGa1−xN and AlxIn1−xN alloys
  107. Electronic properties of the binary noble metal nitride PtN: First-principles calculations
  108. First-principles investigation of electronic structure and magnetic properties in ferromagnetic GaxMn1−xN and AlxMn1−xN
  109. Numerical simulations of photon scanning tunneling microscopy: role of a probe tip geometry in image formation
  110. Analytical investigation of solitary waves in nonlinear Kerr medium
  111. Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties
  112. Empirical molecular dynamics study of structural, elastic and thermodynamic properties of zinc-blende-like SiGe compound
  113. Prediction of structural and thermodynamic properties of zinc-blende AlN: molecular dynamics simulation
  114. Two-Dimensional Numerical Simulations of Photon Scanning Tunneling Microscopy: Fourier Modal Method and R-Matrix Algorithm
  115. Numerical study of photolithography system: electromagnetic differential method
  116. Theoretical study of an absorbing sample in infrared near-field spectromicroscopy
  117. New quantum Monte Carlo formulation for modeling trans-polyacetylene properties: specific heat calculation
  118. Quantum Monte Carlo Study of Insulating State in NaV2O5.
  119. Quantum Monte Carlo study of insulating state in NaV2O5
  120. The behavior of correlation functions in trans-polyacetylene: quantum Monte Carlo study
  121. Quantum Monte Carlo study of the alternating extended Peierls–Hubbard model applied to the trans-polyacetylene
  122. Numerical study of the one-dimensional Hubbard model in determination of trans-polyacetylene properties
  123. Unperturbed and perturbed nonlinear Schrödinger system for optical fiber solitons