Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS)
| Autor: | Yuriy Malozovsky, Diola Bagayoko, Janee’ S. Brumfield, Blaise Ayirizia |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Technology
Materials science Band gap energy minimization Molecular physics Article chemistry.chemical_compound Lattice constant General Materials Science Electronic band structure zinc-blende structure Microscopy QC120-168.85 electronic energies and related properties QH201-278.5 Engineering (General). Civil engineering (General) Beryllium sulfide TK1-9971 chemistry Descriptive and experimental mechanics Linear combination of atomic orbitals local density approximation Density functional theory Electrical engineering. Electronics. Nuclear engineering Local-density approximation TA1-2040 Ground state |
| Zdroj: | Materials, Vol 14, Iss 6128, p 6128 (2021) Materials Volume 14 Issue 20 |
| ISSN: | 1996-1944 |
| Popis: | We report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the ground state properties of zb-BeS with the Bagayoko, Zhao, and Williams (BZW) computational method, as enhanced by Ekuma and Franklin (BZW-EF). Our findings include the electronic energy bands, the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated band structure clearly shows that zb-BeS has an indirect energy band gap of 5.436 eV, from Γ to a point between Γ and X, for an experimental lattice constant of 4.863 Å. This is in excellent agreement with the experiment, unlike the findings of more than 15 previous density functional theory (DFT) calculations that did not perform the generalized minimization of the energy functional, required by the second DFT theorem, which is inherent to the implementation of our BZW-EF method. |
| Databáze: | OpenAIRE |
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