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Controlling electronic structure of single-layered \({\hbox {HfX}}_{3}\) (\(\hbox {X=S}\), Se) trichalcogenides through systematic Zr doping

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Abstract

The electronic structures of \(\hbox {Hf}_{1-x}\hbox {Zr}_{x}\hbox {S}_{3}\) and \(\hbox {Hf}_{1-x}\hbox {Zr}_{x}\hbox {Se}_{3}\) trichalcogenides are investigated by first-principles calculation. In particular, step change of Zr concentration is intensively investigated. Our calculations reveal that doping of Zr atoms increase the strength of cohesion between the atoms in \(\hbox {HfX}_ 3\) (X = S, Se) monolayers, and results in occurring of energetically more stable alloys. In addition, doping of Zr atoms in \(\hbox {HfS}_3\) causes band gap bowing, which means the curve of band gap values shows quadratic nonlinearities while change from semimetal to semiconductor is observed in \(\hbox {HfSe}_3\) case. The examined band structures indicate that \(\hbox {Hf}_{1-x}\hbox {Zr}_{x}\hbox {S}_{3}\) monolayers have very suitable band gap values for water splitting and also their band edge potentials have sufficiently higher or lower positions than the required potential values for the reduction or oxidation potentials.

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Acknowledgements

This study was partly funded by Materials research by Information Integration Initiative (\(\hbox {MI}^2\hbox {I}\)) project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency (JST), and JSPS KAKENHI Grant-in-Aid for Young Scientists (B) Grant Number JP17K14803. Computing resources used in this work were provided in part by Hokkaido University academic cloud,information initiative center, Hokkaido University, Sapporo, Japan and by TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure).

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  1. Department of Chemistry, Hokkaido University, Sapporo, 060-8510, Japan

    Itsuki Miyazato & Keisuke Takahashi

  2. Center for Materials research by Information Integration (CMI2), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan

    Itsuki Miyazato & Keisuke Takahashi

  3. Physics Department, Faculty of Science, Dokuz Eylül University, 35390, Izmir, Turkey

    Sevil Sarikurt

  4. Department of Physics, Adnan Menderes University, 09010, Aydın, Turkey

    Fatih Ersan

  5. Department of Physics, University of Maryland-Baltimore County, Baltimore, MD, 21250, USA

    Fatih Ersan

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  1. Itsuki Miyazato
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Miyazato, I., Sarikurt, S., Takahashi, K. et al. Controlling electronic structure of single-layered \({\hbox {HfX}}_{3}\) (\(\hbox {X=S}\), Se) trichalcogenides through systematic Zr doping. J Mater Sci 55, 660–669 (2020). https://doi.org/10.1007/s10853-019-04042-1

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