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DFT study on electronic structure and band decomposed charge density of the small rings zigzag boron nitride nanotubes
Jonuarti R.a, Wungu T.D.K.a, Haryanto F.a, Suprijadia
a Department of Physics, Institut Teknologi 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]© 2006-2018 Asian Research Publishing Network (ARPN).The small ring zigzag boron nitride nanotubes (BNNTs) which have a diameter less than 1 nm, possess the different characteristics from other BNNTs that make the small rings zigzag BNNTs are an interesting topic to be investigated. So that, in this study, we report the electronic structure of zigzag BNNTs consisted the stability and the band structure of zigzag forms under various chirality. We also verify the band decomposed charge density around the Fermi level to visualize the partially occupied valence bands and unoccupied conduction bands. The local density approximation (LDA) within the density functional theory (DFT) has been applied in our calculations. We find that the stability of nanotubes will increase as the diameter increases. We found that the increasing integer of n in chiral vectors for zigzag (n, 0) will increase the zigzag BNNTs band gap. The band decomposed charge density depicts that valence maximum band (VMB) is mainly located at the nitrogen atoms. While, conduction minimum band (CMB) is uniformly located at nitrogen and boron atoms. The band decomposed charge density also shows an overlapping occurred inside nanotube. The results confirm that a BNNT narrow band gap can be generated by the small rings zigzag form.[/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][/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]Band decomposed charge density,Band gap,Stability,Zigzag BNNTs[/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][/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]