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<p>The electronic structure and optical properties of the photodetector based on the vertical TeSe<sub>2</sub>/GaSe van der Waals heterostructure (vdWH) have been investigated by way of the first-principles calculations. The obtained results indicate that the dynamically stable TeSe<sub>2</sub>/GaSe vdWH exhibits an indirect band gap of 0.63&#xa0;eV and a type-I band alignment. A semiconductor-to-metal transition can be realized when the compressive strain exceeds −&#xa0;4.4%, and the band alignment of the system should transform from type-I to type-II at the regime of 1.1% to 3.7% in-plane biaxial tensile strain. Compared to the TeSe<sub>2</sub> and GaSe monolayers, the TeSe<sub>2</sub>/GaSe vdWH photodetector exhibits maximum absorption coefficient of ~ 25% in the visible range. The maximum photocurrent of the proposed TeSe<sub>2</sub>/GaSe vdWH photodetector reaches 0.97 <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({\text{a}}_{0}^{2}/\text{photon}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msubsup> <mtext>a</mtext> <mrow> <mn>0</mn> </mrow> <mn>2</mn> </msubsup> <mo stretchy="false">/</mo> <mtext>photon</mtext> </mrow> </math></EquationSource> </InlineEquation> at the photon energy of 1.8&#xa0;eV while the extinction ratio achieves a maximum value of 33.2 at the photon energy of 2.0&#xa0;eV. The proposed photodetector from the vertical TeSe<sub>2</sub>/GaSe vdWH may shed some light on the realization of high-performance photodetector applications.</p>

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Tunable electronic structure and optical properties of the photodetector based on the vertical TeSe2/GaSe van der Waals heterostructure

  • 期刊论文

  • 发表日期：

    2026年1月6日

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  • Xiuwen Wu,
  • Yange Peng,
  • Shengzhao Yang,
  • Qirui Yu,
  • Zheng Zhang,
  • Wenhu Liao,
  • Hairui Bao

摘要

The electronic structure and optical properties of the photodetector based on the vertical TeSe2/GaSe van der Waals heterostructure (vdWH) have been investigated by way of the first-principles calculations. The obtained results indicate that the dynamically stable TeSe2/GaSe vdWH exhibits an indirect band gap of 0.63 eV and a type-I band alignment. A semiconductor-to-metal transition can be realized when the compressive strain exceeds − 4.4%, and the band alignment of the system should transform from type-I to type-II at the regime of 1.1% to 3.7% in-plane biaxial tensile strain. Compared to the TeSe2 and GaSe monolayers, the TeSe2/GaSe vdWH photodetector exhibits maximum absorption coefficient of ~ 25% in the visible range. The maximum photocurrent of the proposed TeSe2/GaSe vdWH photodetector reaches 0.97 \({\text{a}}_{0}^{2}/\text{photon}\) a 0 2 / photon at the photon energy of 1.8 eV while the extinction ratio achieves a maximum value of 33.2 at the photon energy of 2.0 eV. The proposed photodetector from the vertical TeSe2/GaSe vdWH may shed some light on the realization of high-performance photodetector applications.