Photoelectric properties of HfS<sub>2</sub> under high pressure

YAN Xiaoli; FENG Zhenbao; YU Lan; LIU Cailong

doi:10.7498/aps.74.20250893

Abstract

HfS₂, as a typical IVB group transition metal dichalcogenide (TMD) material, has shown great potential applications in various fields such as photo-sensing, communication, and imaging due to its high carrier mobility and interlayer current density characteristics. Recent studies have revealed the significant role of pressure in modulating the spectral response range and electrical transport properties of TMDs, which has aroused our interest in studying the pressure regulation of the optoelectronic properties of HfS₂. In this study, diamond anvil cell based high-pressure in-situ photocurrent, Raman scattering spectroscopy, alternating current impedance spectroscopy, ultraviolet-visible absorption spectroscopy measurements, and combined first-principles calculations are used to systematically investigate the effects of pressure on the electrical transport and optoelectronic properties of HfS₂. The experimental results show that the photocurrent of HfS₂ continuously increases with pressure rising. Within a pressure range of 0–10.2 GPa, the photocurrent and response of HfS₂ show a rapid upward trend with pressure rising; at 10.2 GPa, the photocurrent and response of HfS₂ (I_ph = 0.32 μA, R = 8.19 μA/W) are about three orders of magnitude higher than their initial values at 0.5 GPa (I_ph = 1.40 × 10^–4 μA, R = 3.56 × 10^–3 μA/W). At the pressure above 10.2 GPa, the growth rate of photocurrent and response slow down significantly, which are related to the structural phase transition of HfS₂ near 10.0 GPa. Further compression to 30.1 GPa results in a maximum photocurrent of 3.35 μA, which is five orders of magnitude higher than its initial value at 0.5 GPa. This significant enhancement is attributed to the strengthening of S-S interlayer interaction forces under pressure, which leads band gap and resistivity to decrease. In addition, based on the modified Becke-Johnson (mBJ) exchange-correlation potential, the electronic band structure and optical properties of HfS₂ in its initial phase are calculated and analyzed using WIEN2K software package. The calculation results show that with the increase of pressure, the optical absorption coefficient and the real part of the photoconductivity of HfS₂ along the c-axis significantly increase, which further reveals the intrinsic physical mechanism of the enhanced photoresponse of HfS₂ under pressure. This study offers a new insight into pressure regulated optoelectronic properties of layered materials.

Keywords:

Authors and contacts

1.
Shandong Provincial Key Laboratory of Quantum Materials under Extreme Conditions, School of Physics Science & InformationTechnology, Liaocheng University, Liaocheng 252059, China
2.
Center for High Pressure Science & Technology Advanced Research, Shanghai 201203, China

Corresponding author: FENG Zhenbao, fengzhenbao@lcu.edu.cn ; YU Lan, lan.yu@hpstar.ac.cn ; LIU Cailong, cailong_liu@jlu.edu.cn

Funds: Project supported by the National Key R&D Program of China (Grant No. 2023YFA1406200) and the Special Construction Project Fund for Shandong Province Taishan Scholars, China.

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Cited By

图 1 常温常压下HfS₂的XRD和紫外-可见吸收光谱　(a) XRD图谱, 其中黑线代表测量数据, 红线代表标准化衍射峰位置, 插图为HfS₂样品光学显微镜照片及对应的晶格参数; (b) 紫外-可见吸收光谱, 插图展示了如何通过Tauc plot法拟合获得光学带隙

Figure 1. The XRD pattern and ultraviolet-visible absorption spectrum of HfS₂ at ambient pressure: (a) The XRD pattern (the black line represents the measured data, and the red line represents the normalized diffraction peak positions), inset shows optical microscopy image and corresponding lattice parameters of powder sample HfS₂; (b) ultraviolet-visible absorption spectrum, the inset shows the band gap determined by the Tauc plot method.

DownLoad: Full-Size Img PowerPoint

图 2 外加偏压为0.1 V, 光功率密度为500 mW/cm²模拟太阳光照射下HfS₂样品不同压力下光电流测量结果　(a) 选定压力下 HfS₂的光电流(横轴上方的“on”和“off”分别代表打开光源和关闭光源); (b) 加压和卸压过程中HfS₂的光电流和响应度随压力的变化关系(红色实心球和红色空心三角形分别代表加压和卸压过程的光电流, 蓝色实心球和蓝色空心三角形分别代表加压和卸压过程的响应度)

Figure 2. Photocurrent measurement results of HfS₂ sample under 500 mW/cm² simulated sunlight irradiation with an applied bias voltage of 0.1 V: (a) The photocurrent of HfS₂ at different pressures (the “on” and “off” above the horizontal axis represent the light source on and off, respectively); (b) pressure dependent photocurrents and responsivity(R) of HfS₂ during compression and decompression processes (red solid ball and red open triangles represent the photocurrent during compression and decompression, respectively; blue solid ball and blue open triangles represent the responsivity (R) during compression and decompression, respectively).

DownLoad: Full-Size Img PowerPoint

图 3 HfS₂高压原位拉曼散射光谱　(a)—(c) 不同压力下HfS₂的拉曼散射光谱; (d) 压力依赖的拉曼频移

Figure 3. High-pressure in situ Raman scattering spectra of HfS₂: (a)–(c) Raman scattering spectra of HfS₂ at different pressures; (d) pressure dependence of the Raman shifts.

DownLoad: Full-Size Img PowerPoint

图 4 拟合得到 HfS₂ 的总电阻(R_t)

Figure 4. Fitting results for the total resistance(R_t).

DownLoad: Full-Size Img PowerPoint

图 5 (a) 不同压力下HfS₂的紫外-可见吸收光谱; (b) 实验及理论计算的HfS₂压力依赖的带隙(其中红色实心球代表实验带隙值, 绿色五角星代表理论计算带隙值)

Figure 5. (a) The ultraviolet-visible absorption spectra of HfS₂ under different pressures; (b) experimental and theoretical calculations of HfS₂’s pressure-dependent bandgap (red solid ball represent experimental bandgap values, and green pentagrams represent calculated bandgap values, respectively).

DownLoad: Full-Size Img PowerPoint

图 6 基于mBJ交换关联势计算的HfS₂在0 GPa时的能带结构及相应的部分态密度

Figure 6. Energy band structure and corresponding density of states of HfS₂ at 0 GPa based on mBJ.

DownLoad: Full-Size Img PowerPoint

图 7 不同压力下 HfS₂ 的光学性质 (1 atm = 1.013 × 10⁵ Pa)　(a) 选定压力下垂直于c轴方向的吸收系数; (b) 选定压力下沿c轴方向的吸收系数; (c) 选定压力下垂直于c轴方向的光电导系数实部; (d) 选定压力下沿c轴方向的光电导系数实部

Figure 7. Optical properties of HfS₂ at different pressures (1 atm = 1.013 × 10⁵ Pa): (a) The absorption coefficient perpendicular to the c-axis at selected pressures; (b) the absorption coefficient parallel to the c-axis at selected pressures; (c) the real part of the photoconductivity coefficient perpendicular to the c-axis at the selected pressures; (d) the real part of the photoconductivity parallel to the c-axis at selected pressures.

DownLoad: Full-Size Img PowerPoint

[1]	Mattinen M, Popov G, Vehkamaki M, King P J, Mizohata K, Jalkanen P, Raisanen J, Leskela M, Ritala M 2019 Chem. Mater. 31 5713 Google Scholar
[2]	Yan C Y, Gan L, Zhou X, Guo J, Huang W J, Huang J W, Jin B, Xiong J, Zhai T Y, Li Y R 2017 Adv. Funct. Mater. 27 1702918 Google Scholar
[3]	Zhao Q Y, Guo Y H, Si K Y, Ren Z Y, Bai J T, Xu X L 2017 Phys. Status Solidi B 254 1700033 Google Scholar
[4]	Xuan J Z, Luan L J, He J, Chen H X, Zhang Y, Liu J, Tian Y, Liu C, Yang Y, Wang X Q, Yuan C G, Duan L 2022 Physics E 144 115456 Google Scholar
[5]	Antoniazzi I, Woźniak T, Pawbake A, Zawadzka N, Grzeszczyk M, Muhammad Z, Zhao W S, Ibáñez J, Faugeras C, Molas M R 2024 J. Appl. Phys. 136 035901 Google Scholar
[6]	Zhang Q H, Gu H G, Guo Z F, Liu S Y 2025 Appl. Surf. Sci. Adv. 27 100763 Google Scholar
[7]	Zhang W X, Huang Z S, Zhang W L, Li Y 2014 Nano Res. 7 1731 Google Scholar
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[9]	Wang D G, Lu Y, Meng J H, Zhang X W, Yin Z G, Gao M L, Wang Y, Cheng L K, You J B, Zhang J C 2019 Nanoscale 11 9310 Google Scholar
[10]	Muhammad Z, Islam R, Wang Y, Autieri C, Lv Z, Singh B, Vallobra P, Zhang Y, Zhu L, Zhao W S 2022 ACS Appl. Mater. Interfaces 14 35927 Google Scholar
[11]	Ye J F, Liao K, Fu X, Zhong F, Li Q, Wang G, Miao J S 2022 Infrared Phys. Technol. 123 104139 Google Scholar
[12]	Lin D Y, Shih Y T, Tseng W C, Lin C F, Chen H Z 2021 Materials 15 173 Google Scholar
[13]	Sun Q G, Yang C L, Li X H, Liu Y L, Zhao W K, Gao F 2025 J. Mater. Chem. C 10 1039
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[34]	Tran F, Blaha P 2009 Phys. Rev. Lett. 102 226401 Google Scholar
[35]	Terashima K, Imai I 1987 Solid State Commun. 63 315 Google Scholar
[36]	Greenaway D L, Nitsche R 1965 J. Phys. Chem. Solids 26 1445 Google Scholar
[37]	Jiang H 2011 J. Chem. Phys. 134 204705 Google Scholar
[38]	Zhang G H, Zhang Q, Hu Q Y, Wang B H, Yang W G 2019 J. Mater. Chem. A 7 4019 Google Scholar
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[41]	Lucovsky G, White R M, Benda J A, Revelli J F 1973 Phys. Rev. B 7 3859 Google Scholar
[42]	Cingolani A, Lugara M, Scamarcio G, Lévy F 1987 Solid State Commun. 62 121 Google Scholar
[43]	Roubi L, Carlone C 1988 Phys. Rev. B 37 6808 Google Scholar
[44]	Neal S N, Li S, Birol T, Musfeldt J L 2021 npj 2D Mater. Appl. 5 45
[45]	Ibáñez J, Woźniak T, Dybala F, Oliva R, Hernández S, Kudrawiec R 2018 Sci. Rep. 8 12757 Google Scholar
[46]	Hong M L, Dai L D, Hu H Y, Zhang X Y, Li C, He Y 2022 J. Mater. Chem. C 10 10541 Google Scholar
[47]	Liu B, Yang J, Han Y H, Hu T J, Ren W B, Liu C L, Ma Y Z, Gao C X 2011 J. Appl. Phys. 109 053717 Google Scholar
[48]	王月, 邵渤淮, 陈双龙, 王春杰, 高春晓 2022 物理学报 71 096101 Google Scholar Wang Y, Shao B H, Chen S L, Wang C J, Gao C X 2022 Acta Phys. Sin. 71 096101 Google Scholar
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[17]	Chen Zhong-Jun. First principles study of the elastic, electronic and optical properties of MgS under pressure. Acta Physica Sinica, 2012, 61(17): 177104. doi: 10.7498/aps.61.177104
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[19]	Wu Bao-Jia, Han Yong-Hao, Peng Gang, Liu Cai-Long, Wang Yue, Gao Chun-Xiao. Research of in-situ electrical property of micron dimension ZnO under high pressure. Acta Physica Sinica, 2010, 59(6): 4235-4239. doi: 10.7498/aps.59.4235
[20]	Ding Ying-Chun, Xu Ming, Pan Hong-Zhe, Shen Yi-Bin, Zhu Wen-Jun, He Hong-Liang. Electronic structure and physical properties of γ-Si3N4 under high pressure. Acta Physica Sinica, 2007, 56(1): 117-122. doi: 10.7498/aps.56.117

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Photoelectric properties of HfS₂ under high pressure

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Corresponding author: FENG Zhenbao, fengzhenbao@lcu.edu.cn ; YU Lan, lan.yu@hpstar.ac.cn ; LIU Cailong, cailong_liu@jlu.edu.cn

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Photoelectric properties of HfS2 under high pressure

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Corresponding author: FENG Zhenbao, fengzhenbao@lcu.edu.cn ; YU Lan, lan.yu@hpstar.ac.cn ; LIU Cailong, cailong_liu@jlu.edu.cn

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Photoelectric properties of HfS₂ under high pressure