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Electronic Structure Calculations of Alkali Lead Iodide APbI3 (A=Li, Na, K, Rb or Cs) using Density Functional Theory (DFT) Method
Pitriana P.a,b, Wungu T.D.K.a, Herman H.a, Hidayat R.a
a Physics of Photonics and Magnetism Research Division, Faculty of Mathematics and Natural Sciences, Bandung Institute of Technology, Bandung, Indonesia
b Physics Education Program Study, Faculty of Tarbiyah and Teacher Training, UIN Sunan Gunung Djati, Bandung, 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.The electronic structures of alkali lead iodide APbI3 (where A = Li, Na, K, Rb or Cs), as one type of all-inorganic perovskites, have been investigated by the first-principles calculations based on Density Functional Theory (DFT) using Quantum Espresso package. The calculation results show that their electronic structures are slightly affected by the alkali atom A, leading to a slight variation in band gap and density of states (DOS) distribution. Prior to electronic structure calculations, the cell structures were optimized through the scheme of VC-relax calculation, including the optimization of kinetic energy cut-off and k-point. Their energy gaps were found to be in the range of 1.31 eV – 1.43 eV, despite their lattice parameters were significantly different ranging from 5.1 Å up to 6.3Å. In general, these calculation results show that these alkali lead iodide perovskites are semiconductor materials and applicable as a sunlight absorber in solar cells, as reported elsewhere.[/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]Alkali atoms,Calculation results,Cell structure,Density functional theory methods,Density of state,Electronic structure calculations,First-principles calculation,Lead iodide[/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/10.1088/1742-6596/1204/1/012107[/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]