نوع مقاله : مقاله پژوهشی
نویسندگان
1 دانشکده فیزیک و مهندسی هسته ای، دانشگاه صنعتی شاهرود، شاهرود
2 دانشگاه صنعتی شاهرود
3 دانشکده فنی و مهندسی، دانشگاه کوثر بجنورد، بجنورد
چکیده
کلیدواژهها
عنوان مقاله [English]
نویسندگان [English]
Structural and electronic properties of pristine GaN and its alloys with Al and In were investigated using density functional theory (DFT). The results reveal that pristine GaN exhibits a direct band gap in both crystal phases, with the wurtzite phase possessing wider band gap than zinc-blende. Aluminum alloying reduces lattice parameters and increases band gap, whereas indium leads to lattice expansion and a reduction in band gap. Analysis of band structure and density of states revealed that these variations are accompanied by electronic-state rearrangement and changes in the hybridization between N-2p and Al-3p or In-5p orbitals. Furthermore, the electronic response of system to doping was found to depend strongly on the crystal phase. These findings demonstrate that controlled doping of GaN with Al and In provides an effective approach for tailoring electronic properties of GaN, making it a promising material for advanced optoelectronic applications and high-power devices.
کلیدواژهها [English]
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