Impact of Calcium Doping on the Electronic and Optical Characteristics of Strontium Hydride (SrH<sub>2</sub>): A DFT Study
This study investigates the electronic and optical properties of calcium-doped strontium hydride (SrH<sub>2</sub>) using first-principles density functional theory (DFT) calculations via the CASTEP code with generalized gradient approximation (GGA). We explore the impact of calcium (Ca)...
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| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-10-01
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| Series: | Atoms |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-2004/12/11/55 |
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| Summary: | This study investigates the electronic and optical properties of calcium-doped strontium hydride (SrH<sub>2</sub>) using first-principles density functional theory (DFT) calculations via the CASTEP code with generalized gradient approximation (GGA). We explore the impact of calcium (Ca) doping on the electronic band structure, density of states (DOS), and optical absorption spectra of SrH<sub>2</sub>. Our results show that Ca doping significantly alters the electronic properties of SrH<sub>2</sub>, notably increasing the indirect bandgap from 1.3 eV to 1.6 eV. The DOS analysis reveals new states near the Fermi level, primarily from Ca 3d orbitals. Moreover, the optical absorption spectra display enhanced absorption in the visible range, suggesting the potential for optoelectronic applications. This research highlights the feasibility of tuning the electronic and optical characteristics of SrH<sub>2</sub> through Ca doping, thus opening the way for the generation of advanced materials with tailored properties. |
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| ISSN: | 2218-2004 |