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First-Principles Study on Doping of SnSe2 Monolayers.

YuCheng Huang1, Danmei Zhou2, Xi Chen2

  • 1Center for Nano Science and Technology, College of Chemistry and Material Science, The Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Laboratory of Molecule-Based Materials, Anhui Normal University, Beijing east Road 1, Wuhu, China. huangyc@mail.ahnu.edu.cn.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 10, 2015
PubMed
Summary

Doping two-dimensional materials like SnSe2 monolayers is crucial for tuning their electrical properties. Bromine (Br) emerges as a promising candidate for n-type doping, introducing shallow donor levels.

Keywords:
dopingfirst principlesisoelectronic analoguesmonolayerssemiconductors

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Doping is a key method for modifying the electronic properties of two-dimensional (2D) materials.
  • Tin diselenide (SnSe2) is a 2D material with potential applications in electronics.

Purpose of the Study:

  • To investigate the effects of p-type, n-type, and isoelectronic doping on the electrical properties of SnSe2 monolayers.
  • To identify effective dopants for modulating SnSe2's electronic characteristics using first-principles calculations.

Main Methods:

  • First-principles density functional theory (DFT) calculations were employed.
  • Investigated substitution at both Tin (Sn) and Selenium (Se) sites within the SnSe2 monolayer.
  • Calculated substitution energies and analyzed electronic band structures for various dopant elements.

Main Results:

  • Substitution at Sn sites with metallic elements (Ga, Ge, In, Bi, Sb, Pb) was energetically unfavorable for doping.
  • No effective p-type dopants were identified among nonmetallic substitutions at Se sites (N, P, As); P introduced trap states.
  • Fluorine (F), Chlorine (Cl), and Bromine (Br) showed potential for n-type doping, with Br introducing a shallow donor level.
  • Isoelectronic doping with O, S, and Te did not alter the intrinsic semiconducting nature of SnSe2.

Conclusions:

  • Bromine (Br) is a promising candidate for n-type doping of SnSe2 monolayers, creating shallow donor states.
  • The study provides insights into the feasibility and outcomes of various doping strategies for SnSe2.
  • Understanding doping mechanisms is essential for designing advanced electronic devices based on 2D materials.