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Type-II band alignment and enhanced optical properties in InP/Bi2Se3 van der Waals heterojunctions: a first-principles and FDTD study.

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Title: Type-II band alignment and enhanced optical properties in InP/Bi2Se3 van der Waals heterojunctions: a first-principles and FDTD study.
Authors: Xu, Xinhao1 (AUTHOR), Guo, Xin1,2 (AUTHOR) guoxin2019@nuc.edu.cn, Ma, Youchun1,3 (AUTHOR) mayouchun@nuc.edu.cn, Bao, Aida1 (AUTHOR), Wang, Yayou1 (AUTHOR), Wang, Jie1 (AUTHOR), Jing, Qianxi1 (AUTHOR), Li, Yurou2 (AUTHOR), Yang, Dongyu2 (AUTHOR), You, Yajun1 (AUTHOR), Zhao, Yongpeng4 (AUTHOR) zhaoyp@sicau.edu.cn, Shao, Pengfei5 (AUTHOR)
Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 5/12/2026, Vol. 55 Issue 18, p7300-7312. 13p.
Subjects: Heterojunctions, Infrared absorption, Ab-initio calculations, Charge carrier mobility, Finite difference time domain method, Photodetectors
Abstract: In this paper, a novel InP/Bi2Se3 van der Waals heterojunction (vdWH) was constructed, and its geometric, electrical, interface, and optical properties were precisely calculated using first-principles calculations and finite-difference time-domain (FDTD). These results showed that this vdWH has excellent light absorption in the infrared range. The stability of the InP/Bi2Se3 vdWH was verified via binding energy calculations, elastic constant determination, phonon spectrum analysis, and ab initio molecular dynamics simulations (AIMD). The results demonstrated that the InP/Bi2Se3 vdWH has a type-II staggered band alignment with an indirect bandgap of 0.745 eV, and the bandgap can be tuned under the regulation of external strain and electric field. Moreover, the InP/Bi2Se3 vdWH possessed excellent carrier mobility, with electron mobilities of up to 4256.55 cm2 V−1 s−1 and 4194.46 cm2 V−1 s−1 in the x and y directions and hole mobilities of 2130.09 cm2 V−1 s−1 and 2258.32 cm2 V−1 s−1, and the absorption was also significantly enhanced, reaching 6.767 × 104 cm−1 under the irradiation of an incident light wave of 1.5 eV. Furthermore, the InP/Bi2Se3 vdWH photodetector was designed and modeled by FDTD. In addition, the calculation results indicated that the infrared light absorption of this vdWH-based photodetector reaches up to 60%, and the position of the maximum absorption peak is adjustable. The photocurrent density of this device in the near-infrared region was calculated to be 14.7 mA cm−2. In conclusion, this study confirmed that the InP/Bi2Se3 vdWH possesses remarkable competitiveness in the field of next-generation infrared detection. [ABSTRACT FROM AUTHOR]
Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 193654660
AccessLevel: 6
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PubTypeId: academicJournal
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  Data: Type-II band alignment and enhanced optical properties in InP/Bi<subscript>2</subscript>Se<subscript>3</subscript> van der Waals heterojunctions: a first-principles and FDTD study.
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  Data: <searchLink fieldCode="AR" term="%22Xu%2C+Xinhao%22">Xu, Xinhao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Guo%2C+Xin%22">Guo, Xin</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> guoxin2019@nuc.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Ma%2C+Youchun%22">Ma, Youchun</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<i> mayouchun@nuc.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Bao%2C+Aida%22">Bao, Aida</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Yayou%22">Wang, Yayou</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Jie%22">Wang, Jie</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jing%2C+Qianxi%22">Jing, Qianxi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Yurou%22">Li, Yurou</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Dongyu%22">Yang, Dongyu</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22You%2C+Yajun%22">You, Yajun</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhao%2C+Yongpeng%22">Zhao, Yongpeng</searchLink><relatesTo>4</relatesTo> (AUTHOR)<i> zhaoyp@sicau.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Shao%2C+Pengfei%22">Shao, Pengfei</searchLink><relatesTo>5</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 5/12/2026, Vol. 55 Issue 18, p7300-7312. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Heterojunctions%22">Heterojunctions</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+absorption%22">Infrared absorption</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+carrier+mobility%22">Charge carrier mobility</searchLink><br /><searchLink fieldCode="DE" term="%22Finite+difference+time+domain+method%22">Finite difference time domain method</searchLink><br /><searchLink fieldCode="DE" term="%22Photodetectors%22">Photodetectors</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: In this paper, a novel InP/Bi2Se3 van der Waals heterojunction (vdWH) was constructed, and its geometric, electrical, interface, and optical properties were precisely calculated using first-principles calculations and finite-difference time-domain (FDTD). These results showed that this vdWH has excellent light absorption in the infrared range. The stability of the InP/Bi2Se3 vdWH was verified via binding energy calculations, elastic constant determination, phonon spectrum analysis, and ab initio molecular dynamics simulations (AIMD). The results demonstrated that the InP/Bi2Se3 vdWH has a type-II staggered band alignment with an indirect bandgap of 0.745 eV, and the bandgap can be tuned under the regulation of external strain and electric field. Moreover, the InP/Bi2Se3 vdWH possessed excellent carrier mobility, with electron mobilities of up to 4256.55 cm2 V−1 s−1 and 4194.46 cm2 V−1 s−1 in the x and y directions and hole mobilities of 2130.09 cm2 V−1 s−1 and 2258.32 cm2 V−1 s−1, and the absorption was also significantly enhanced, reaching 6.767 × 104 cm−1 under the irradiation of an incident light wave of 1.5 eV. Furthermore, the InP/Bi2Se3 vdWH photodetector was designed and modeled by FDTD. In addition, the calculation results indicated that the infrared light absorption of this vdWH-based photodetector reaches up to 60%, and the position of the maximum absorption peak is adjustable. The photocurrent density of this device in the near-infrared region was calculated to be 14.7 mA cm−2. In conclusion, this study confirmed that the InP/Bi2Se3 vdWH possesses remarkable competitiveness in the field of next-generation infrared detection. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1039/d6dt00340k
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      – Code: eng
        Text: English
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        PageCount: 13
        StartPage: 7300
    Subjects:
      – SubjectFull: Heterojunctions
        Type: general
      – SubjectFull: Infrared absorption
        Type: general
      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Charge carrier mobility
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      – SubjectFull: Finite difference time domain method
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      – SubjectFull: Photodetectors
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              Text: 5/12/2026
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