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Investigation of structural and electronic properties by pnictogen substitution in the layered oxypnictides (LaO)ZnPn (Pn = P, As, Sb)
Muhammady S.a, Erlyanti A.S.a, Widita R.a, Darma Y.a
a Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, 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 Wiley Periodicals, Inc.We study the structural and electronic properties of p-type layered oxypnictides (LaO)ZnPn (Pn = P, As, Sb), calculated by first principles. Pn substitution from P to Sb increases D2d-type local symmetry distortions at ZnPn4 and OLa4 tetrahedra. (LaO)ZnP and (LaO)ZnAs exhibit direct band gaps (Γ → Γ) of 0.621 eV and 0.528 eV, respectively, while (LaO)ZnSb exhibits an indirect band gap (Γ → 0.2Λ) of 0.029 eV. The band gaps come from valence Pn px/py and conduction Zn 4s states. Moreover, the substitution increases split-off energy at Z and Γ points. We find localized valence degeneracy-lifted Zn 3d states because of the possible second-order Jahn-Teller effect, which induces the local symmetry distortions. The localized Zn 3d states are followed by minor bonding s-p hybridization of Zn and Pn. Above them, we show major bonding s-p hybridization; O 2p states in electron-blocking [LaO]+ layers, which are essential for thermoelectricity; and nonbonding Pn p states near Fermi level. In the conduction band, antibonding s-p hybridization is found. Our result shows new insights and findings of structural and electronic properties, which explain previous experimental results, as the focus of this study is related to inorganic chemistry. This study is important for future functional device 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]Electron blocking,Functional devices,Indirect band gap,Inorganic chemistry,layered oxypnictides,Local symmetry,Second-order jahn-teller effects,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]electronic properties,layered oxypnictides,local symmetry distortion[/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][{‘$’: ‘This work was partly supported by the Ministry of Research, Technology, and Higher Education of the Republic of Indonesia and ITB 2019 research program. S.M. acknowledges the Postdoctoral 2019 program of WCU-Institut Teknologi Bandung.’}, {‘$’: ‘This work was partly supported by the Ministry of Research, Technology, and Higher Education of the Republic of Indonesia and ITB 2019 research program. S.M. acknowledges the Postdoctoral 2019 program of WCU‐Institut Teknologi Bandung.’}][/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/10.1002/qua.26090[/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]