[vc_empty_space][vc_empty_space]
Unrevealed electronic and optical properties of the layered oxychalcogenides (Lao)CuCh (Ch = S, Se, Te): A density-functional study
Muhammady S.a, Sutjahja I.M.a, Rusydi A.b, Winata T.a, Takase K.c, Darma Y.a
a Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Singapore Synchrotron Light Source (SSLS), National University of Singapore, Singapore, 117603, Singapore
c Department of Physics, College of Sciences and Technology, Nihon University, Chiyoda, Tokyo, 101-0062, 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]© 2017 The Japan Society of Applied Physics.We calculate the electronic and optical properties of layered oxychalcogenide (Lao)CuCh (Ch = S, Se, Te) systems by using generalized gradient approximation method based on density-functional theory. As the results, we obtain direct bandgap for Ch = S, Se, and Te of 1.67, 1.44, and 1.20 eV, respectively. We also find that valence band for each Ch element can be divided into three states, i.e., antibonding and bonding states that come from strong hybridization of Cu 3d-t2g and Ch p, and nonbonding states that come from localized Cu 3d-eg states. The local symmetry of Cu ion is distorted tetrahedral due to Jahn-Teller distortion on Cu 3d states, in which d z x and d z y are at the same energy level. Using Drude-Lorentz model, highest dielectric constants and optical dichroism are found in (Lao)CuTe, while p-type conductivity is stronger in (Lao)CuSe system. Energy levels of plasmonic states can also be tuned by changing Ch element. Our results comprehensively present the electronic properties of (Lao)CuCh systems and predict the dielectric functions and plasmonic features, which are essential for novel 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]Density-functional study,Dielectric functions,Drude-Lorentz model,Electronic and optical properties,Functional devices,Generalized gradient approximations,Layered oxychalcogenide,P type conductivity[/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 is supported by Ministry of Research, Technology, and Higher Education of Republic of Indonesia through 1st Batch “Pendidikan Magister Menuju Doktor untuk Sarjana Unggul” (PMDSU) research scholarship program 2013 (794f=I1.C01=PL=2016), Enhancing International Publication (EIP) Program 2016 (1365.1=D3=PG=2016), Penelitian Unggulan Perguruan Tinggi (PUPT) 2017 (584k=I1.C01= PL=2017), and Desentralisasi (585g=I1.C01=PL=2016) research program. The authors also acknowledge Advanced Computing Laboratory, Department of Physics, Institut Teknologi Bandung, Indonesia for providing calculation facilities and technical support. The authors thank Kiyoto Kanno for helping on the structural 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=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.7567/JJAP.56.121201[/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]