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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]
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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]
ISSN:14779226
DOI:10.1039/d6dt00340k