Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study
III-Nitride semiconductors (BN, AlN, GaN, and InN) exhibit exceptional electronic and mechanical properties that render them indispensable for high-performance optoelectronic, power, and high-frequency device applications. This study implements first-principles Density Functional Theory (DFT) calcul...
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2025-07-01
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| author | Ilyass Ez-zejjari Haddou El Ghazi Walid Belaid Redouane En-nadir Hassan Abboudi Ahmed Sali |
| author_facet | Ilyass Ez-zejjari Haddou El Ghazi Walid Belaid Redouane En-nadir Hassan Abboudi Ahmed Sali |
| author_sort | Ilyass Ez-zejjari |
| collection | DOAJ |
| description | III-Nitride semiconductors (BN, AlN, GaN, and InN) exhibit exceptional electronic and mechanical properties that render them indispensable for high-performance optoelectronic, power, and high-frequency device applications. This study implements first-principles Density Functional Theory (DFT) calculations to elucidate the influence of hydrostatic pressure on the electronic, elastic, and mechanical properties of these materials in the wurtzite crystallographic configuration. Our computational analysis demonstrates that the bandgap energy exhibits a positive pressure coefficient for GaN, AlN, and InN, while BN manifests a negative pressure coefficient consistent with its indirect-bandgap characteristics. The elastic constants and derived mechanical properties reveal material-specific responses to applied pressure, with BN maintaining superior stiffness across the pressure range investigated, while InN exhibits the highest ductility among the studied compounds. GaN and AlN demonstrate intermediate mechanical robustness, positioning them as optimal candidates for pressure-sensitive applications. Furthermore, the observed nonlinear trends in elastic moduli under pressure reveal anisotropic mechanical responses during compression, a phenomenon critical for the rational design of strain-engineered devices. The computational results provide quantitative insights into the pressure-dependent behavior of III-N semiconductors, facilitating their strategic implementation and optimization for high-performance applications in extreme environmental conditions, including high-power electronics, deep-space exploration systems, and high-pressure optoelectronic devices. |
| format | Article |
| id | doaj-art-a387727a88e94eec9e26a7e21df2fc48 |
| institution | DOAJ |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj-art-a387727a88e94eec9e26a7e21df2fc482025-08-20T03:07:57ZengMDPI AGCrystals2073-43522025-07-0115764810.3390/cryst15070648Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT StudyIlyass Ez-zejjari0Haddou El Ghazi1Walid Belaid2Redouane En-nadir3Hassan Abboudi4Ahmed Sali5Laboratory of Complex Cyber Physical Systems, ENSAM, Hassan 2 University, 150 Bd du Nil, Casablanca 20670, MoroccoLaboratory of Complex Cyber Physical Systems, ENSAM, Hassan 2 University, 150 Bd du Nil, Casablanca 20670, MoroccoPollard Institute, School of Electronic and Electrical Engineering, University of Leeds, Leeds LS2 9JT, UKInterdisciplinary Institute for Technological Innovation, Sherbrooke University, 2500 Bd University, Sherbrooke, QC J1N 3C6, CanadaLaboratory of Solid State Physics, Faculty of sciences, Sidi Mohamed Ben Abdallah University, Fez 30000, MoroccoLaboratory of Solid State Physics, Faculty of sciences, Sidi Mohamed Ben Abdallah University, Fez 30000, MoroccoIII-Nitride semiconductors (BN, AlN, GaN, and InN) exhibit exceptional electronic and mechanical properties that render them indispensable for high-performance optoelectronic, power, and high-frequency device applications. This study implements first-principles Density Functional Theory (DFT) calculations to elucidate the influence of hydrostatic pressure on the electronic, elastic, and mechanical properties of these materials in the wurtzite crystallographic configuration. Our computational analysis demonstrates that the bandgap energy exhibits a positive pressure coefficient for GaN, AlN, and InN, while BN manifests a negative pressure coefficient consistent with its indirect-bandgap characteristics. The elastic constants and derived mechanical properties reveal material-specific responses to applied pressure, with BN maintaining superior stiffness across the pressure range investigated, while InN exhibits the highest ductility among the studied compounds. GaN and AlN demonstrate intermediate mechanical robustness, positioning them as optimal candidates for pressure-sensitive applications. Furthermore, the observed nonlinear trends in elastic moduli under pressure reveal anisotropic mechanical responses during compression, a phenomenon critical for the rational design of strain-engineered devices. The computational results provide quantitative insights into the pressure-dependent behavior of III-N semiconductors, facilitating their strategic implementation and optimization for high-performance applications in extreme environmental conditions, including high-power electronics, deep-space exploration systems, and high-pressure optoelectronic devices.https://www.mdpi.com/2073-4352/15/7/648III-nitridesDFThigh-pressure effectbandgapmechanical propertieselastic stiffness |
| spellingShingle | Ilyass Ez-zejjari Haddou El Ghazi Walid Belaid Redouane En-nadir Hassan Abboudi Ahmed Sali Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study Crystals III-nitrides DFT high-pressure effect bandgap mechanical properties elastic stiffness |
| title | Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study |
| title_full | Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study |
| title_fullStr | Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study |
| title_full_unstemmed | Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study |
| title_short | Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study |
| title_sort | hydrostatic pressure modulation of band structure and elastic anisotropy in wurtzite bn aln gan and inn a first principles dft study |
| topic | III-nitrides DFT high-pressure effect bandgap mechanical properties elastic stiffness |
| url | https://www.mdpi.com/2073-4352/15/7/648 |
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