Soleimani-Amiri Samaneh, Gholami Rudi Somayeh, Ghobadi Nayereh
Faculty of Electrical and Computer Engineering, Babol Noshirvani University of Technology, Babol, 484, Iran.
Department of Electrical Engineering, QaS.C., Islamic Azad University, Qaemshahr, Iran.
Nanoscale. 2025 Jul 16;17(28):16748-16766. doi: 10.1039/d5nr00982k.
The development of two-dimensional p-i-n homojunctions offers promising potential for future electronic and optoelectronic devices. This study introduces a new Janus monolayer family, MoXYCl (X = S, Se, Te; Y = N, P, As), and investigates their potential as p-i-n photodetectors. Using first-principles calculations, we analyze their electronic, spintronic, transport, and optical properties. Stability is confirmed phonon spectra, AIMD simulations, and cohesive energy calculations. Most monolayers, except MoSAsCl, MoSeNCl, and MoTeNCl, exhibit direct bandgaps at the K-point, with HSE-calculated values ranging from 1.16 to 2.02 eV (PBE: 0.80-1.66 eV). Spin-orbit coupling induces significant Zeeman and Rashba spin-splittings, with MoSePCl showing the highest Rashba coefficient (1.143 eV Å), highlighting spintronic potential. Mobility calculations reveal a large electron-hole disparity, with MoSeNCl exhibiting the highest hole mobility (6113 cm V s) and MoSPCl the highest electron mobility (334.37 cm V s). All MoXYCl monolayers exhibit high absorption coefficients (≥10 cm) within the visible spectrum, and those with Y = P or As display substantial absorption in the infrared region. MoXYCl-based p-i-n photodetectors achieve high photocurrent (up to 25 A m) and photo-responsivity (up to 0.8 A W) in visible and near-infrared regions. Increasing the channel length enhances photocurrent density and photo-responsivity, reaching 18.9 A m and 1 A W (33.3 A m and 0.7 A W) at 1.16 eV (3 eV) photon energy for = 9 nm. These results underscore the potential of MoXYCl monolayers for optoelectronic and photodetector applications.
二维p-i-n同质结的发展为未来的电子和光电器件提供了广阔的前景。本研究介绍了一种新的Janus单层材料家族MoXYCl（X = S、Se、Te；Y = N、P、As），并研究了它们作为p-i-n光电探测器的潜力。通过第一性原理计算，我们分析了它们的电子、自旋电子、输运和光学性质。通过声子谱、AIMD模拟和内聚能计算证实了其稳定性。除了MoSAsCl、MoSeNCl和MoTeNCl之外，大多数单层在K点处呈现直接带隙，HSE计算值范围为1.16至2.02 eV（PBE：0.80 - 1.66 eV）。自旋轨道耦合诱导了显著的塞曼和 Rashba 自旋分裂，MoSePCl表现出最高的Rashba系数（1.143 eV Å），突出了其自旋电子学潜力。迁移率计算揭示了较大的电子 - 空穴差异，MoSeNCl表现出最高的空穴迁移率（6113 cm² V⁻¹ s⁻¹），MoSPCl表现出最高的电子迁移率（334.37 cm² V⁻¹ s⁻¹）。所有MoXYCl单层在可见光谱范围内都表现出高吸收系数（≥10⁵ cm⁻¹），并且那些Y = P或As的单层在红外区域表现出大量吸收。基于MoXYCl的p-i-n光电探测器在可见光和近红外区域实现了高光电流（高达25 A m⁻²）和光响应度（高达0.8 A W⁻¹）。增加沟道长度会提高光电流密度和光响应度，在1.16 eV（3 eV）光子能量下，对于9 nm的沟道长度，光电流密度和光响应度分别达到18.9 A m⁻²和1 A W⁻¹（33.3 A m⁻²和0.7 A W⁻¹）。这些结果强调了MoXYCl单层在光电器件和光电探测器应用中的潜力。
