Abstract
A theoretical study of electronic and optical properties of metal-halide cubic perovskite, CsPbI3, is presented, using first-principles calculations with plane-wave pseudopotential method as implemented in the PWSCF code. In this approach, local density approximation (LDA) is used for exchange-correlation potential. A strong ionic bonding is observed between Cs and I orbitals and a weak covalent bonding is found between Pb-I and Cs-Pb orbitals. The optical properties of this compound are interesting and it has many applications in optoelectronic devices.
| Original language | English |
|---|---|
| Article number | 21 |
| Journal | Pramana - Journal of Physics |
| Volume | 89 |
| Issue number | 2 |
| DOIs | |
| State | Published - Aug 2017 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© Indian Academy of Sciences.
Funding
The authors are thankful to Prof. Umesh V Waghmare from JNCASR, Bengaluru for the fruitful discussion and suggestion and Madhya Pradesh Council of Science and Technology (MPCST) for providing Fellowship for Training of Young Scientists (FTYS). The authors highly acknowledge all the learned referees for providing suggestions that have improved the scientific quality and presentation of the manuscript. Amreen Bano and Preeti Khare are thankful to University Grants Commission (UGC), New Delhi, for providing financial assistance through Maulana Azad National Fellowship (MANF) and Dr D S Kothari Post-doctoral Fellowship respectively.
| Funders | Funder number |
|---|---|
| University Grants Commission | |
| Jawaharlal Nehru Centre for Advanced Scientific Research | |
| M.P. Council of Science and Technology |
Keywords
- Absorption coefficient
- Density of states
- Dielectric function
- Electronic band structure
- Optical conductivity
- Refractive index