Improved H2 Evolution in Quaternary SCIGS Chalcopyrite Semiconductors
نویسندگان
چکیده
منابع مشابه
Structural and Electronic Properties of Chalcopyrite Semiconductors
We have studied the structural and electronic properties of pure, deffect and doped chalcopyrite semiconductors using Density functional theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital (TB-LMTO) method. Our calculated structural parameters such as lattice constant, anion displacement parameter(u) in case of pure chalcopyrite and anion displacement par...
متن کاملA study of energy gap, refractive index and electronic polarizability of ternary chalcopyrite semiconductors
A simple relation between the optical electronegativity, energy gap, refractive index and electronic polarizability is given for ternary chalcopyrite semiconductors. Energy gap has been evaluated from the optical electronegativity whereas refractive index and electronic polarizability values have been evaluated from the energy gap by proposing a linear relation between them. The calculated valu...
متن کاملEnergetics and Vibrational Frequencies of Interstitial H2 Molecules in Semiconductors
The incorporation of H2 molecules on interstitial sites in various semiconductors is investigated using a density-functional-pseudopotential approach. The vibrational frequency of the interstitial molecules is shifted down compared to the free molecule. The results confirm a recent assignment of Raman lines to interstitial H2 in GaAs [Vetterhöffer et al., Phys. Rev. Lett. 77, 5409 (1996)], but ...
متن کاملThree-dimensional topological insulators in I-III-VI2 and II-IV-V2 chalcopyrite semiconductors.
Using first-principles calculations within density functional theory, we investigate the band topology of ternary chalcopyrites of composition I-III-VI2 and II-IV-V2. By exploiting adiabatic continuity of their band structures to the binary 3D-HgTe, combined with direct evaluation of the Z2 topological invariant, we show that a large number of chalcopyrites can realize the topological insulatin...
متن کاملFirst-principles calculation of the order-disorder transition in chalcopyrite semiconductors.
We describe the polymorphic order-disorder transition in the chalcopyrite-type semiconductor Cuo. slnosSe through a Monte Carlo simulation of a generalized Ising Hamiltonian whose interaction energies are determined from ab initio total-energy calculations. The calculated transition temperature (T, =1 l25+'20 K) compares well with experiment (T, =1083 K). Unlike the analogous ordering in isoval...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2018
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.8b05389