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Effect of isotropic pressure on structural and electronic properties of silicon system with Fd-3m space group
Muhammady S.a, Sendi N.P.a, Kurniawan Y.a, Darma Y.a
a Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[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]© 2019 Published under licence by IOP Publishing Ltd.We study on the effect of isotropic pressure on structural and electronic properties of silicon system with Fd-3m space group which are calculated using generalized gradient approximation method with Perdew-Burke-Erzenhof-type exchange-correlation functional energy (PBE-GGA method). As the results, the calculated lattice parameter is 5.475 Â at room pressure and decreased to 5.287 Å at the pressure of 11.3 GPa, at which the space group is transformed to I41/amd. The fit bulk modulus and derivative pressure from the relation between lattice parameter and pressure are 89 GPa and 3.5, respectively. Besides, the calculated indirect bandgap is 0.645 eV (1.170 eV after correction) at room pressure and linearly decreased to 0.482 eV (1.007 eV after correction) at 11.3 GPa, when the space group is transformed to I41/amd. The calculated pressure coefficient (α = dE g/dP) of silicon system is -14.4 meV/GPa using the linear relation. On the other hand, the valence and conduction bandwidths are increased by the increase of pressure, mainly promoted by Si 3p states. Overall, the result shows that the reasonable pressure-dependence of structural and electronic properties of silicon can be obtained by using PBE-GGA method. This study can be used as a guide for silicon-based photonic applications.[/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]Exchange-correlation functionals,Generalized gradient approximations,Isotropic pressure,Linear relation,Pressure coefficients,Pressure dependence,Silicon based photonics,Structural and electronic properties[/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]This work was supported by Ministry of Research, Technology, and Higher Education of Republic of Indonesia through Hibah Kompetensi Kemenristekdikti 2018, Penelitian Dasar Unggulan Perguruan Tinggi (PDUPT) program 2018 (532w/l1.C01/PL/2018), P3MI research program 2018 (1275G/l1.C01/PL/2018), and Riset KK ITB 2018 (324f/l1.C01/PL/2018). S. M. acknowledge WCU 2018 Postdoctoral program at Institut Teknologi Bandung. We also acknowledge Advanced Computing Laboratory, Department of Physics, Institut Teknologi Bandung, Indonesia for providing calculation facilities and technical support.[/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/10.1088/1742-6596/1204/1/012117[/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]