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Electronic and optical properties of monolayer TiS3: DFT calculation



  1. Faculty of Physics, K. N. Toosi University of Technology, Tehran, Iran
  2. Department of Electrical and Computer Engineering, Graduate University of Advanced Technology, Kerman, Iran


Thepresent study aimed to investigate the properties of MonolayerTiS3. The novel properties such as high mobility, facile synthesis, non-toxic, and cost-effective, candidateMonolayerTiS3as a suitable replacement for Phosphorene, MoS2, MoSe2, and Graphene. Inclusive applications in optics and electronics tempt researchers to study TiS3 by experiments and calculations. In this work, the electrical properties were calculated, and then optical properties like dielectric function, reflectivity, absorption and refraction, extinction coefficient, optical conductivity, electron energy loss function were investigated. Results show monolayer TiS3is non-magnetic, and it can be used in high frequencyin UV devices, polarizer in a different direction for specified frequencies, as a frequency selector, and valuable device in analyzers applications.


Monolayer TiS3, Optical properties, Transition metal trichalcogenides, Density functional theory, Polarizers, UV devices, Frequency selector.

Submitted at: Dec. 13, 2019
Accepted at: Dec. 7, 2020


A. H.FIROUZKHANI, M. VAEZ-ZADEH, H. JAMNEZHAD, M. BERAHMAN, Electronic and optical properties of monolayer TiS3: DFT calculation, Journal of Optoelectronics and Advanced Materials Vol. 22, Iss. 11-12, pp. 623-628 (2020)