Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study
First-principle calculations have been performed to explore the initial stages of the zinc blende-like germanium carbide epitaxial growth on the gallium nitride (001)-(2 × 2) surface. First, we studied the Ge/C monolayer adsorption and incorporation at high symmetry sites. Results show that the adso...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2022/1506702 |
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| author | J. H. Camacho-García Ma L. Ruiz-Peralta G. Hernández-Cocoletzi A. Bautista-Hernández M. Salazar-Villanueva A. Escobedo-Morales E. Chigo-Anota J. C. Moreno-Hernández |
| author_facet | J. H. Camacho-García Ma L. Ruiz-Peralta G. Hernández-Cocoletzi A. Bautista-Hernández M. Salazar-Villanueva A. Escobedo-Morales E. Chigo-Anota J. C. Moreno-Hernández |
| author_sort | J. H. Camacho-García |
| collection | DOAJ |
| description | First-principle calculations have been performed to explore the initial stages of the zinc blende-like germanium carbide epitaxial growth on the gallium nitride (001)-(2 × 2) surface. First, we studied the Ge/C monolayer adsorption and incorporation at high symmetry sites. Results show that the adsorptions at the top and hcp1 sites are the most stable structures of C and Ge, respectively. Different terminated surfaces were used on the GeC epitaxial growth. According to the surface formation energies, only the first two bilayers are stable; therefore, the GeC epitaxial growth is favorable only under N-rich conditions on a Ge-terminated surface and with Ge bilayers terminated. In addition, it is demonstrated that GeC bilayers on the C-terminated surfaces are unstable and preclude the epitaxial growth. Electronic properties have been investigated by calculating the density of states (DOS) and the projected density of states (PDOS) of the most favorable structures. |
| format | Article |
| id | doaj-art-4602b16bda82475bbdbd17200dbde0e7 |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-4602b16bda82475bbdbd17200dbde0e72025-02-03T05:53:26ZengWileyAdvances in Condensed Matter Physics1687-81242022-01-01202210.1155/2022/1506702Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio StudyJ. H. Camacho-García0Ma L. Ruiz-Peralta1G. Hernández-Cocoletzi2A. Bautista-Hernández3M. Salazar-Villanueva4A. Escobedo-Morales5E. Chigo-Anota6J. C. Moreno-Hernández7Universidad Autónoma de PueblaUniversidad Autónoma de PueblaUniversidad Autónoma de PueblaUniversidad Autónoma de PueblaUniversidad Autónoma de PueblaUniversidad Autónoma de PueblaUniversidad Autónoma de PueblaUniversidad Autónoma de PueblaFirst-principle calculations have been performed to explore the initial stages of the zinc blende-like germanium carbide epitaxial growth on the gallium nitride (001)-(2 × 2) surface. First, we studied the Ge/C monolayer adsorption and incorporation at high symmetry sites. Results show that the adsorptions at the top and hcp1 sites are the most stable structures of C and Ge, respectively. Different terminated surfaces were used on the GeC epitaxial growth. According to the surface formation energies, only the first two bilayers are stable; therefore, the GeC epitaxial growth is favorable only under N-rich conditions on a Ge-terminated surface and with Ge bilayers terminated. In addition, it is demonstrated that GeC bilayers on the C-terminated surfaces are unstable and preclude the epitaxial growth. Electronic properties have been investigated by calculating the density of states (DOS) and the projected density of states (PDOS) of the most favorable structures.http://dx.doi.org/10.1155/2022/1506702 |
| spellingShingle | J. H. Camacho-García Ma L. Ruiz-Peralta G. Hernández-Cocoletzi A. Bautista-Hernández M. Salazar-Villanueva A. Escobedo-Morales E. Chigo-Anota J. C. Moreno-Hernández Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study Advances in Condensed Matter Physics |
| title | Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study |
| title_full | Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study |
| title_fullStr | Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study |
| title_full_unstemmed | Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study |
| title_short | Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study |
| title_sort | zinc blende gec stabilized on gan 001 an ab initio study |
| url | http://dx.doi.org/10.1155/2022/1506702 |
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