[vc_empty_space][vc_empty_space]
Density functional theory study : Electronic structures of RE:GaN in wurtzite Gα15RE1N16
Andiwijayakusuma D.a, Saito M.b, Purqon A.a
a Computational Sciences, Institut Teknologi Bandung, Indonesia Center for Nuclear Reactor Technology and Safety, PTKRN-BATAN, Indonesia
b Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Japan
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]Gallium nitride (GaN) is a wide-band gap (Eg=3.4eV) semiconductor. Rare-earth (RE) in GaN have attracted interest due to their potential applications. Electronic structure calculations were performed for substitutional rare-earth (Pr, Er, Eu, Nd, and Dy) in wurtzite supercell GaN using density functional theory calculations within the GGA approach. Our calculations show that RE doped in GaN exhibit an indirect band gap and introduces an impurity level. We found the equilibrium bond lengths of RE-N are vary between 2.13 to 2.253Å in good agreement with structural data available for Eu and Er. We confirm that the present supercell model well describes the state of RE in GaN. Its predicts the band gap narrowing that expected to improve the optical performance of GaN.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Band gap narrowing,Density functional theory studies,Electronic structure calculations,Equilibrium bond length,Gallium nitrides (GaN),Indirect band gap,Optical performance,Structural data[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/1742-6596/739/1/012027[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]