Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
| Autor: | D. I. Bletskan, V. V. Frolova, K. E. Glukhov |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Materials science
Ab initio 02 engineering and technology Electronic structure electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics lcsh:QC1-999 Atomic and Molecular Physics and Optics Spectral line Electronic Optical and Magnetic Materials density of states 0103 physical sciences Dispersion (optics) Density functional theory tin diselenide Electrical and Electronic Engineering SIESTA (computer program) 010306 general physics 0210 nano-technology Electronic band structure lcsh:Physics Electronic density |
| Zdroj: | Semiconductor Physics, Quantum Electronics & Optoelectronics, Vol 19, Iss 1, Pp 98-108 (2016) |
| ISSN: | 1605-6582 1560-8034 |
| DOI: | 10.15407/spqeo19.01.098 |
| Popis: | Energy band structure, total and local partial densities of states, spatial distribution of electronic density of 2H-SnSe2 have been calculated using the density functional theory method in LDA and LDA+U approximations both with and without consideration of spin-orbit interaction. From the band structure calculation results, it follows that 2H-SnSe2 is an indirect-gap semiconductor. The calculated band structure is compared with the dispersion curves E(k) plotted using the known measurement results of angular dependent photoemission spectra. It has been observed the good agreement between theoretical and experimental dispersion curves. The calculated total and local partial densities of states have been compared with the known experimental data obtained using XPS, UPS, ARXPS, BIS methods. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|