压致二硒化钼（MoSe<sub>2</sub>）的带隙调控与光电性能

张升瀚; 亓文明; 朱智凯; 董洪亮; 董岚; 陈志强

doi:10.11858/gywlxb.20261062

压致二硒化钼（MoSe₂）的带隙调控与光电性能

doi: 10.11858/gywlxb.20261062

张升瀚^{1, 2,},
亓文明^{2, 3},
朱智凯²,
董洪亮²,
董岚^1,*, ,,
陈志强^2,*, ,

1.
上海第二工业大学能源与材料学院材料与化工系, 上海　201209
2.
北京高压科学研究中心, 上海　201203
3.
山东理工大学物理与光电工程学院, 山东淄博　255000

基金项目: 国家自然科学基金委-中国工程物理研究院NSAF联合基金（U1530402）

详细信息

作者简介:
张升瀚（2000－），男，硕士研究生，主要从事高压下材料结构与物理性质的关联研究. E-mail：shenghan.zhang@hpstar.ac.cn

通讯作者:
董　岚（1990－），女，博士，教授，主要从事低维材料的结构与性质的关联研究. E-mail：donglan@sspu.edu.cn

陈志强（1978－），男，博士，研究员，主要从事功能材料在极端条件下的结构与性能研究. E-mail：chenzq@hpstar.ac.cn

中图分类号: O521.2
计量
- 文章访问数: 660
- HTML全文浏览量: 256
- PDF下载量: 58
出版历程
- 收稿日期: 2026-03-25
- 修回日期: 2026-05-08
- 录用日期: 2026-09-09
- 网络出版日期: 2026-05-12

Pressure-Tuned Bandgap and Optoelectronic Properties of Molybdenum Diselenide

ZHANG Shenghan^{1, 2
,},
QI Wenming^{2, 3},
ZHU Zhikai²,
DONG Hongliang²,
DONG Lan^{1,*
, ,},
CHEN Zhiqiang^{2,*
, ,}

1.
Department of Materials and Chemical Engineering, School of Energy and Materials, Shanghai Polytechnic University, Shanghai 201209, China
2.
Center for High Pressure Science & Technology Advanced Research (HPSTAR), Shanghai 201203, China
3.
School of Physics and Optoelectronic Engineering, Shandong University of Technology, Zibo 255000, Shandong, China

摘要

摘要: 二硒化钼（MoSe₂）的光电响应波段与光纤通信窗口高度匹配，是构建可调谐近红外光电探测器的理想材料。利用金刚石对顶砧装置，通过原位高压X射线衍射、拉曼光谱、红外反射光谱和光电流测试，结合密度泛函理论计算，系统研究了MoSe₂在高压下的结构演化和光电性能调控规律。结果表明，在0～10 GPa范围内，MoSe₂维持六方2H相结构，呈各向异性压缩，c轴压缩率约为a轴压缩率的3倍，红外反射光谱显示，反射率随压力单调上升，该光谱特征反映了带隙减小的演化趋势。第一性原理计算揭示，压力诱导导带底下移，带隙从1.24 eV（0 GPa）近乎线性窄化至0.77 eV（4 GPa），光吸收能力相应提升。光电测试发现，光电流随压力先增大后消失，在0.4～3.9 GPa范围内逐步增强并于3.9 GPa达到峰值（约为常压时的2倍），4.3 GPa时因暗电流淹没信号而完全消失。理论计算与实验结果相互印证，阐明了压力调控光电性能的电子结构机制，为基于MoSe₂的压致光谱调制器件开发提供了实验基础和理论支撑。
- MoSe₂ /
- 高压 /
- 带隙调控 /
- 光电性能 /
- 第一性原理计算
Abstract: MoSe₂ is a promising candidate for tunable near-infrared photodetectors owing to its band gap alignment with optical fiber communication windows. We combine diamond anvil cell techniques with density functional theory calculations to investigate pressure-induced structural evolution and optoelectronic modulation in MoSe₂. X-ray diffraction and Raman spectroscopy confirm that the hexagonal 2H phase remains stable up to 10 GPa, exhibiting pronounced anisotropic compression. The c-axis compressibility is approximately three times that of the a-axis. Infrared reflectivity spectra show a monotonic increase in reflectance with pressure, indicating a bandgap narrowing trend. First-principles calculations reveal a pressure-driven downward shift of the conduction band minimum, with the band gap narrowing linearly from 1.24 eV at ambient pressure to 0.77 eV at 4 GPa and optical absorption being enhanced. Photocurrent increases progressively from 0.4 to 3.9 GPa, peaking at approximately twice the ambient value before vanishing at 4.3 GPa due to overwhelming dark current. The consistency between theoretical predictions and experimental observations elucidates the electronic origin of the pressure-tuned optoelectronic response, providing a foundation for MoSe₂-based pressure-modulated spectral devices.
- MoSe₂ /
- high pressure /
- bandgap engineering /
- optoelectronic properties /
- first-principles calculation

HTML全文

图 1 (a) 原位高压光电流测试原理图，(b) DAC装置外部实物照片，(c) 显微镜下样品腔内部结构俯视图

Figure 1. (a) Schematic diagram of the in-situ high-pressure photocurrent measurement; (b) photograph of the external DAC setup; (c) top-view optical microscope image showing the internal structure of the sample chamber

下载: 全尺寸图片幻灯片

图 2 (a) MoSe₂在常压下的XRD数据的Rietveld精修结果，(b) MoSe₂的晶体结构示意图

Figure 2. (a) Rietveld refinement of XRD data of MoSe₂ at ambient pressure; (b) schematic diagram of the crystal structure of MoSe₂

下载: 全尺寸图片幻灯片

图 3 (a) MoSe₂的SEM图像，(b) MoSe₂的EDS能谱及元素组成，(c) MoSe₂的TEM晶格图像

Figure 3. (a) SEM image of MoSe₂; (b) EDS spectrum and elemental composition of MoSe₂; (c) TEM lattice image of MoSe₂

下载: 全尺寸图片幻灯片

图 4 常压下块体MoSe₂的Tauc图

Figure 4. Tauc plot of bulk MoSe₂ at ambient pressure

下载: 全尺寸图片幻灯片

图 5 (a) 不同压力下MoSe₂的原位XRD谱，(b) MoSe₂的归一化晶格参数随压力的演化，(c) MoSe₂的晶胞体积随压力的演化

Figure 5. (a) In-situ XRD patterns of MoSe₂ at various pressures; (b) evolution of normalized lattice parameters of MoSe₂ with pressure; (c) evolution of unit cell volume of MoSe₂ with pressure

下载: 全尺寸图片幻灯片

图 6 (a) 常压下MoSe₂的原位拉曼光谱，(b) 不同压力下MoSe₂的原位拉曼光谱，(c) E_2g和A_1g模式的拉曼频移随压力的演化

Figure 6. (a) Raman spectra of MoSe₂ at ambient pressure; (b) in-situ Raman spectra of MoSe₂ at various pressures; (c) evolution of Raman shifts of the E_2g and A_1g modes with pressure

下载: 全尺寸图片幻灯片

图 7 (a) 不同压力下MoSe₂的近红外反射光谱，(b) 积分强度随压力的演化

Figure 7. (a) Near-infrared reflectivity spectra of MoSe₂ at various pressures; (b) evolution of integral intensity with pressure

下载: 全尺寸图片幻灯片

图 8 (a) MoSe₂在不同压力下的I-U特性曲线，(b) 不同压力下光电流的时域响应（30 s光照/30 s暗态循环），(c) 光电流随压力的演化规律

Figure 8. (a) I-U characteristic curves of MoSe₂ at various pressures; (b) time-dependent photocurrent response under periodic illumination (30 s light on/30 s light off cycles) at various pressures; (c) evolution of photocurrent as a function of pressure

下载: 全尺寸图片幻灯片

图 9 (a) MoSe₂在不同压力下的能带结构，(b) 带隙随压力的线性演化关系，(c) 不同压力下的光吸收谱

Figure 9. (a) Calculated band structures of MoSe₂ at different pressures; (b) linear evolution of bandgap as a function of pressure; (c) calculated optical absorption spectra at various pressures

下载: 全尺寸图片幻灯片

表 1 高压下MoSe₂的晶体结构参数

Table 1. Crystal structure parameters of MoSe₂ under high pressure

p/GPa	a/Å	c/Å	V/Å³
0	3.288	12.911	120.777
0.3	3.286	12.888	120.530
0.9	3.279	12.808	119.329
1.4	3.273	12.667	118.154
2.5	3.266	12.640	116.825
3.2	3.258	12.555	115.473
4.5	3.250	12.441	113.806
7.1	3.241	12.327	111.074
9.0	3.229	12.216	109.323
10.6	3.216	12.101	108.397

下载: 导出CSV

参考文献(52)

[1]	ZOU X H, LIU X K, LI W Z, et al. Optoelectronic oscillators (OEOs) to sensing, measurement, and detection [J]. IEEE Journal of Quantum Electronics, 2016, 52(1): 0601116. doi: 10.1109/jqe.2015.2504088
[2]	LAY-EKUAKILLE A, MASSARO A, SINGH S P, et al. Optoelectronic and nanosensors detection systems: a review [J]. IEEE Sensors Journal, 2021, 21(11): 12645–12653. doi: 10.1109/JSEN.2021.3055750
[3]	JANG S, HWANG E, LEE Y, et al. Multifunctional graphene optoelectronic devices capable of detecting and storing photonic signals [J]. Nano Letters, 2015, 15(4): 2542–2547. doi: 10.1021/acs.nanolett.5b00105
[4]	WOJTAS J, STACEWICZ T, BIELECKI Z, et al. Towards optoelectronic detection of explosives [J]. Opto-Electronics Review, 2013, 21(2): 210–219. doi: 10.2478/s11772-013-0082-x
[5]	ZHANG Y M, WANG Y C, WANG L F, et al. Highly sensitive photoelectric detection and imaging enhanced by the pyro-phototronic effect based on a photoinduced dynamic Schottky effect in 4H-SiC [J]. Advanced Materials, 2022, 34(35): 2204363. doi: 10.1002/adma.202204363
[6]	WANG D, LI G Q. Advances in photoelectric detection units for imaging based on perovskite materials [J]. Laser & Photonics Reviews, 2022, 16(7): 2100713. doi: 10.1002/lpor.202100713
[7]	LI Z H, JIN X, YUAN C F, et al. Photon detector technology for laser ranging: a review of recent developments [J]. Coatings, 2025, 15(7): 798. doi: 10.3390/coatings15070798
[8]	JIANG B Q, HOU Y G, WU J X, et al. In-fiber photoelectric device based on graphene-coated tilted fiber grating [J]. Opto-Electronic Science, 2023, 2(6): 230012. doi: 10.29026/oes.2023.230012
[9]	CHEN W L, ZHANG Z, LIU G. Retinomorphic optoelectronic devices for intelligent machine vision [J]. iScience, 2022, 25(1): 103729. doi: 10.1016/j.isci.2021.103729
[10]	JANG H, LIU C Y, HINTON H, et al. An atomically thin optoelectronic machine vision processor [J]. Advanced Materials, 2020, 32(36): 2002431. doi: 10.1002/adma.202002431
[11]	WU J, HAN L J, ZHANG Q C. Optoelectronic fiber devices: design, advancements, and perspectives [J]. Matter, 2026, 9(2): 102462. doi: 10.1016/j.matt.2025.102462
[12]	YANO H, SASAKI G, MURATA M, et al. An ultra-high-speed optoelectronic integrated receiver for fiber-optic communications [J]. IEEE Transactions on Electron Devices, 1992, 39(10): 2254–2259. doi: 10.1109/16.158796
[13]	METUH P, PETERSEN P M, OU Y Y. Recent advances in wireless optoelectronic biomedical implants [J]. Laser & Photonics Reviews, 2024, 18(12): 2300752. doi: 10.1002/lpor.202300752
[14]	ZHANG H J, PENG Y X, ZHANG N H, et al. Emerging optoelectronic devices based on microscale LEDs and their use as implantable biomedical applications [J]. Micromachines, 2022, 13(7): 1069. doi: 10.3390/mi13071069
[15]	CHEN X L, LU X B, DENG B C, et al. Widely tunable black phosphorus mid-infrared photodetector [J]. Nature Communications, 2017, 8(1): 1672. doi: 10.1038/s41467-017-01978-3
[16]	LI Y Z, HE X, CHEN S C, et al. Intelligent photodetectors: postmanufacturing tunability toward enhanced performance and advanced functions [J]. Chemical Reviews, 2025, 125(15): 6977–7022. doi: 10.1021/acs.chemrev.4c00763
[17]	WANG W B, ZHANG F J, LI L L, et al. Highly sensitive polymer photodetectors with a broad spectral response range from UV light to the near infrared region [J]. Journal of Materials Chemistry C, 2015, 3(28): 7386–7393. doi: 10.1039/C5TC01383F
[18]	KONSTANTATOS G, CLIFFORD J, LEVINA L, et al. Sensitive solution-processed visible-wavelength photodetectors [J]. Nature Photonics, 2007, 1(9): 531–534. doi: 10.1038/nphoton.2007.147
[19]	REZAEI M, BIANCONI S, LAUHON L J, et al. A new approach to designing high-sensitivity low-dimensional photodetectors [J]. Nano Letters, 2021, 21(23): 9838–9844. doi: 10.1021/acs.nanolett.1c03665
[20]	WANG J, JIAO H X, WANG X D, et al. High-sensitivity GaN UV photodetector integrated with graphene [J]. Applied Physics Letters, 2025, 126(17): 173503. doi: 10.1063/5.0260828
[21]	LI J B, MA W L, JIANG L, et al. High performance of room-temperature NbSe₂ terahertz photoelectric detector [J]. ACS Applied Materials & Interfaces, 2022, 14(12): 14331–14341. doi: 10.1021/acsami.2c00175
[22]	LU Y P. Short distance detection and control system based on photoelectric sensor and its application in target detection of handling robot [J]. Journal of Nanoelectronics and Optoelectronics, 2023, 18(8): 964–970. doi: 10.1166/jno.2023.3467
[23]	QIN W Q, MA T J, FAN X H, et al. Optical sensing technologies for gas-insulated equipment: advances and perspectives [J]. CSEE Journal of Power and Energy Systems, 2025, 11(6): 2983–3011. doi: 10.17775/cseejpes.2025.05930
[24]	YILDIRIM K, NAGARAJAN B, TJAHJOWIDODO T, et al. Development of a multi-sensor system for in-situ process monitoring of femtosecond laser micromachining [J]. The International Journal of Advanced Manufacturing Technology, 2024, 135(1/2): 799–813. doi: 10.1007/s00170-024-14580-x
[25]	CHAN V W S, HALL K L, MODIANO E, et al. Architectures and technologies for high-speed optical data networks [J]. Journal of Lightwave Technology, 1998, 16(12): 2146–2168. doi: 10.1109/50.736582
[26]	CHE D, DEAKIN C, CHEN X, et al. 440-GBaud all-electronic signaling enabling single-wavelength net rate over 1 Tb/s per modulation dimension [J]. Journal of Lightwave Technology, 2026, 44(3): 1178–1193. doi: 10.1109/JLT.2025.3632244
[27]	POLAT E O, MERCIER G, NIKITSKIY I, et al. Flexible graphene photodetectors for wearable fitness monitoring [J]. Science Advances, 2019, 5(9): eaaw7846. doi: 10.1126/sciadv.aaw7846
[28]	EBRAHIMI Z, GOSSELIN B. Photodetector innovations for advancing wearable optical biosensors: a review [J]. IEEE Sensors Journal, 2025, 25(3): 4070–4095. doi: 10.1109/jsen.2024.3515893
[29]	SCLAR N. Properties of doped silicon and Germanium infrared detectors [J]. Progress in Quantum Electronics, 1984, 9(3): 149–257. doi: 10.1016/0079-6727(84)90001-6
[30]	WANG K L, CHA D, LIU J L, et al. Ge/Si self-assembled quantum dots and their optoelectronic device applications [J]. Proceedings of the IEEE, 2007, 95(9): 1866–1883. doi: 10.1109/JPROC.2007.900971
[31]	WANG H Y, LI Z X, LI D Y, et al. Van der Waals integration based on two-dimensional materials for high-performance infrared photodetectors [J]. Advanced Functional Materials, 2021, 31(30): 2103106. doi: 10.1002/adfm.202103106
[32]	WANG J L, FANG H H, WANG X D, et al. Recent progress on localized field enhanced two-dimensional material photodetectors from ultraviolet-visible to infrared [J]. Small, 2017, 13(35): 1700894. doi: 10.1002/smll.201700894
[33]	HEINE T. Transition metal chalcogenides: ultrathin inorganic materials with tunable electronic properties [J]. Accounts of Chemical Research, 2015, 48(1): 65–72. doi: 10.1021/ar500277z
[34]	JOHARI P, SHENOY V B. Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains [J]. ACS Nano, 2012, 6(6): 5449–5456. doi: 10.1021/nn301320r
[35]	PAN L F, ZOU B S, SHI L J. Electric field modulation of the band gap, dielectric constant and polarizability in SnS atomically thin layers [J]. Physics Letters A, 2016, 380(27/28): 2227–2232. doi: 10.1016/j.physleta.2016.04.044
[36]	HEMLEY R J. Effects of high pressure on molecules [J]. Annual Review of Physical Chemistry, 2000, 51: 763–800. doi: 10.1146/annurev.physchem.51.1.763
[37]	HAZEN R M, FINGER L W. Bulk moduli and high-pressure crystal structures of rutile-type compounds [J]. Journal of Physics and Chemistry of Solids, 1981, 42(3): 143–151. doi: 10.1016/0022-3697(81)90074-3
[38]	ZHANG L J, WANG Y C, LV J, et al. Materials discovery at high pressures [J]. Nature Reviews Materials, 2017, 2(4): 17005. doi: 10.1038/natrevmats.2017.5
[39]	FU L, WAN Y, TANG N, et al. K-Λ crossover transition in the conduction band of monolayer MoS₂ under hydrostatic pressure [J]. Science Advances, 2017, 3(11): e1700162. doi: 10.1126/sciadv.1700162
[40]	ZHANG X T, DONG Q, LI Z L, et al. Significant pressure-induced enhancement of photoelectric properties of WS₂ in the near-infrared region [J]. Materials Research Letters, 2022, 10(8): 547–555. doi: 10.1080/21663831.2022.2065893
[41]	LI Z L, LI Q J, LI H Y, et al. Pressure-tailored band engineering for significant enhancements in the photoelectric performance of CsI₃ in the optical communication waveband [J]. Advanced Functional Materials, 2022, 32(8): 2108636. doi: 10.1002/adfm.202108636
[42]	SHUAI J, MAO J, SONG S W, et al. Tuning the carrier scattering mechanism to effectively improve the thermoelectric properties [J]. Energy & Environmental Science, 2017, 10(3): 799–807. doi: 10.1039/C7EE00098G
[43]	ZHANG N, JALIL A, WU D X, et al. Refining defect states in W₁₈O₄₉ by Mo doping: a strategy for tuning N₂ activation towards solar-driven nitrogen fixation [J]. Journal of the American Chemical Society, 2018, 140(30): 9434–9443. doi: 10.1021/jacs.8b02076
[44]	BOUANGEUNE D, SHIM K H, LEEM S J, et al. Investigation of the surge immunity of monocrystalline silicon photovoltaic modules using dark current-voltage and 1/f noise power spectrum density characteristics [J]. Journal of Computational and Theoretical Nanoscience, 2015, 12(5): 751–755. doi: 10.1166/jctn.2015.3797
[45]	SAI H Y, WANG L J, ZHANG J, et al. Portable device to assist with force control in ultrasound acquisition [J]. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, 2023, 70(9): 930–943. doi: 10.1109/tuffc.2022.3181287
[46]	GUSAKOVA J, WANG X L, SHIAU L L, et al. Electronic properties of bulk and monolayer TMDs: theoretical study within DFT framework (GVJ-2e method) [J]. Physica Status Solidi (A), 2017, 214(12): 1700218. doi: 10.1002/pssa.201700218
[47]	MAO H K, BELL P M, SHANER J W, et al. Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R₁ fluorescence pressure gauge from 0.06 to 1 Mbar [J]. Journal of Applied Physics, 1978, 49(6): 3276–3283. doi: 10.1063/1.325277
[48]	BARTOLOTTI L J, FLURCHICK K. An introduction to density functional theory [M]//LIPKOWITZ K B, BOYD D B. Reviews in Computational Chemistry. New York: Wiley-VCH, 1996: 187–216.
[49]	ERNZERHOF M, SCUSERIA G E. Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional [J]. The Journal of Chemical Physics, 1999, 110(11): 5029–5036. doi: 10.1063/1.478401
[50]	ZHAO Z, ZHANG H J, YUAN H T, et al. Pressure induced metallization with absence of structural transition in layered molybdenum diselenide [J]. Nature Communications, 2015, 6: 7312. doi: 10.1038/ncomms8312
[51]	NAM D, LEE J U, CHEONG H. Excitation energy dependent Raman spectrum of MoSe₂ [J]. Scientific Reports, 2015, 5: 17113. doi: 10.1038/srep17113
[52]	LI Z Y, WANG Y M, ZENG X H, et al. Pressure-regulated bandgap narrowing and photoelectric activity enhancement in layered halide compound GeI₂ [J]. Journal of Applied Physics, 2025, 137(8): 085902. doi: 10.1063/5.0256512