Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Trung Vu Quoc; La Trieu Duong; Van Duong Quoc; Tuan Tran Quoc; Dung Nguyen Trong; Stefan Talu

doi:10.1080/15685551.2021.1877431

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Des Monomers Polym. 2021 Feb 2;24(1):53-62. doi: 10.1080/15685551.2021.1877431.

Authors

Trung Vu Quoc¹, La Trieu Duong², Van Duong Quoc³, Tuan Tran Quoc⁴, Dung Nguyen Trong⁵, Stefan Talu⁶

Affiliations

¹ Faculty of Chemistry, Hanoi National University of Education, Hanoi, Vietnam.
² Hanoi - Amsterdam High School for the Gifted, Hanoi, Vietnam.
³ Faculty of Physics, Hanoi National University of Education, Hanoi, Vietnam.
⁴ Faculty of Basic Science, University of Transport Technology, Hanoi, Vietnam.
⁵ Hanoi National University of Education, Faculty of Physics, Hanoi, Vietnam.
⁶ The Directorate of Research, Development and Innovation Management (DMCDI), Technical University of Cluj-Napoca, Cluj-Napoca, Cluj County, Romania.

Abstract

Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E_g) of C₁₃H₈OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant change as 1.316 Å to 1.514 Å for C-C, 1.211 Å for C-O, 1.077 Å to 1.105 Å for C-H; bond angle of round one changes from 118.883° to 121.107° for C-C-C, from 117.199° to 122.635° for H-C-C, from 119.554° to 123.147° for C-C-O and from 109.956° to 117.537° for C-C-H. When C13H8OS-X doped in the order of -Br, -Cu, -Kr, -Ge, -As, and -Fe then bond lengths, bond angles between atoms have a nearly constant value. Particularly for links C-X, there is a huge change in value, respectively 1.876, 1.909, 10.675, 2.025, 2.016, 2.014 Å; the total energy change from E_tot = -121,794 eV to E_tot = -202,859 eV, and the energy band gap decreases from E_g = 2.001 eV to E_g = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.

Keywords: Band gap; dft; doped; lattice constant.

Grants and funding

During the research process, the content of this article was funded by the Vietnam Ministry of Education and Training under grant number B, 2019-SPH.562–05;During the research process, the content of this article was funded by the Vietnam Ministry of Education and Training under grant number B, 2019-SPH.562–05 [2019-SPH.562–05];