Journal of Modeling and Simulation in Electrical and Electronics Engineering

Journal of Modeling and Simulation in Electrical and Electronics Engineering

Modeling and Design of a Single Donor/Acceptor Molecule Photodetector Based on Orbital Resonance Using the DFT+NEGF Method

Document Type : Research Article

Authors
Mohamad Danaie
Majid Malek
Faculty of Electrical and Computer Engineering, Semnan University, Semnan, Iran.
10.22075/mseee.2025.35391.1178
Abstract
In this study, we present a photodetector based on molecular donor/acceptor (D/A) interactions utilizing orbital resonance (OR). The device operates by detecting light through interactions between donor and acceptor molecules, resulting in electronic or optical changes. The unique properties of the designed photodetector make it a valuable tool in various fields, including molecular electronics. Initially, molecule optimization and band structure calculations were performed using the density functional theory (DFT) approach to determine the energy and states of the bipartite molecule. Subsequently, the system's Hamiltonian was calculated based on these results. The non-equilibrium Green's function (NEGF) formalism was then employed to model the photodetector using the optimized molecule. We utilized the self-consistent field (SCF) method and optical energy coefficients for modeling. Key photodetector properties such as photocurrent, quantum efficiency (QE), and responsivity (R) were calculated and compared using photons with energies of 1 eV. Next, the current-voltage curve was extracted with and without light exposure. Results indicated negative differential resistance at bias voltages of 2.425 V, 7.54 V, -1.36 V and -6.34 V depending on the input light frequency. The device exhibited a QE=10.2% and an R=0.34 (A/W). Additionally, we modeled the charging effect in the photodetector. Two parameters, quantum and electrostatic capacitance, were proposed to model this effect. Furthermore, the current-voltage curve was displayed considering the charging effect. The designed device also demonstrated the ability to detect and absorb waves at different frequencies.
Keywords
DFT
D/A molecule
Molecular Electronics
NEGF
Photodetector
Subjects
  1. Ko, Heung Cho, Mark P Stoykovich, Jizhou Song, Viktor Malyarchuk, Won Mook Choi, Chang-Jae Yu, Joseph B Geddes Iii, Jianliang Xiao, Shuodao Wang and Yonggang Huang. "A Hemispherical Electronic Eye Camera Based on Compressible Silicon Optoelectronics." Nature 454, no. 7205 (2008): 748-753.
  2. Goossens, Stijn, Gabriele Navickaite, Carles Monasterio, Shuchi Gupta, Juan José Piqueras, Raúl Pérez, Gregory Burwell, Ivan Nikitskiy, Tania Lasanta and Teresa Galán. "Broadband Image Sensor Array Based on Graphene–Cmos Integration." Nature Photonics 11, no. 6 (2017): 366-371.
  3. Pierre, Adrien, Abhinav Gaikwad, and Ana Claudia Arias. "Charge-Integrating Organic Heterojunction Phototransistors for Wide-Dynamic-Range Image Sensors." Nature Photonics 11, no. 3 (2017): 193-199.
  4. Lochner, Claire M, Yasser Khan, Adrien Pierre and Ana C Arias. "All-Organic Optoelectronic Sensor for Pulse Oximetry." Nature communications 5, no. 1 (2014): 5745.
  5. Yakunin, Sergii, Mykhailo Sytnyk, Dominik Kriegner, Shreetu Shrestha, Moses Richter, Gebhard J Matt, Hamed Azimi, Christoph J Brabec, Julian Stangl and Maksym V Kovalenko. "Detection of X-Ray Photons by Solution-Processed Lead Halide Perovskites." Nature Photonics 9, no. 7 (2015): 444-449.
  6. Büchele, Patric, Moses Richter, Sandro F Tedde, Gebhard J Matt, Genesis N Ankah, Rene Fischer, Markus Biele, Wilhelm Metzger, Samuele Lilliu and Oier Bikondoa. "X-Ray Imaging with Scintillator-Sensitized Hybrid Organic Photodetectors." Nature Photonics 9, no. 12 (2015): 843-848.
  7. Suzuki, D, S Oda and Y Kawano. "A Flexible and Wearable Terahertz Scanner." Nature Photonics 10, no. 12 (2016): 809-813.
  8. Yokota, T, P Zalar, M Kaltenbrunner, H Jinno, N Matsuhisa, H Kitanosako, Y Tachibana, W Yukita, M Koizumi and T Someya. "Vol. 2, Pp. E1501856." Sci. Adv, (2016).
  9. Jiang, Zhi, Kenjiro Fukuda, Xiaomin Xu, Sungjun Park, Daishi Inoue, Hanbit Jin, Masahiko Saito, Itaru Osaka, Kazuo Takimiya and Takao Someya. "Reverse‐Offset Printed Ultrathin Ag Mesh for Robust Conformal Transparent Electrodes for High‐Performance Organic Photovoltaics." Advanced Materials 30, no. 26 (2018): 1707526.
  10. Jiang, Zhi, Kenjiro Fukuda, Wenchao Huang, Sungjun Park, Roda Nur, Md Osman Goni Nayeem, Kilho Yu, Daishi Inoue, Masahiko Saito and Hiroki Kimura. "Durable Ultraflexible Organic Photovoltaics with Novel Metal‐Oxide‐Free Cathode." Advanced Functional Materials 29, no. 6 (2019): 1808378.
  11. Wang, Sihong, Jie Xu, Weichen Wang, Ging-Ji Nathan Wang, Reza Rastak, Francisco Molina-Lopez, Jong Won Chung, Simiao Niu, Vivian R Feig and Jeffery Lopez. "Skin Electronics from Scalable Fabrication of an Intrinsically Stretchable Transistor Array." Nature 555, no. 7694 (2018): 83-88.
  12. Kaltenbrunner, Martin, Tsuyoshi Sekitani, Jonathan Reeder, Tomoyuki Yokota, Kazunori Kuribara, Takeyoshi Tokuhara, Michael Drack, Reinhard Schwödiauer, Ingrid Graz and Simona Bauer-Gogonea. "An Ultra-Lightweight Design for Imperceptible Plastic Electronics." Nature 499, no. 7459 (2013): 458-463.
  13. Pierre, Adrien and Ana Claudia Arias. "Solution-Processed Image Sensors on Flexible Substrates." Flexible and Printed Electronics 1, no. 4 (2016): 043001.
  14. Simone, Giulio, Matthew J Dyson, Stefan CJ Meskers, René AJ Janssen and Gerwin H Gelinck. "Organic Photodetectors and Their Application in Large Area and Flexible Image Sensors: The Role of Dark Current." Advanced Functional Materials 30, no. 20 (2020): 1904205.
  15. Saracco, Emeline, Benjamin Bouthinon, Jean-Marie Verilhac, Caroline Celle, Nicolas Chevalier, Denis Mariolle, Olivier Dhez and Jean-Pierre Simonato. "Work Function Tuning for High-Performance Solution-Processed Organic Photodetectors with Inverted Structure." Adv. Mater 25, no. 45 (2013): 6534-6538.
  16. Keivanidis, Panagiotis E, Peter KH Ho, Richard H Friend and Neil C Greenham. "The Dependence of Device Dark Current on the Active‐Layer Morphology of Solution‐Processed Organic Photodetectors." Advanced Functional Materials 20, no. 22 (2010): 3895-3903.
  17. Xiong, Sixing, Lingliang Li, Fei Qin, Lin Mao, Bangwu Luo, Youyu Jiang, Zaifang Li, Jinsong Huang and Yinhua Zhou. "Universal Strategy to Reduce Noise Current for Sensitive Organic Photodetectors." ACS Applied Materials & Interfaces 9, no. 10 (2017): 9176-9183.
  18. Mohammadi, Ghader, Ali Asghar Orouji and Mohammad Danaie. "A Tunable Narrow Single-Mode Bandpass Filter Using Graphene Nanoribbons for Thz Applications," Scientific Reports 14, no. 1 (2024): 21217.
  19. Danaee, Ebrahim, Alireza Geravand and Mohammad Danaie. "Wide-Band Low Cross-Talk Photonic Crystal Waveguide Intersections Using Self-Collimation Phenomenon." Optics Communications 431, (2019): 216-228.
  20. Khani, Shiva, Mohammad Danaie and Pejman Rezaei. "Compact and Low-Power All-Optical Surface Plasmon Switches with Isolated Pump and Data Waveguides and a Rectangular Cavity Containing Nano-Silver Strips." Superlattices and Microstructures 141, (2020): 106481.
  21. Danaie, Mohammad and Hassan Kaatuzian. "Bandwidth Improvement for a Photonic Crystal Optical Y-Splitter." Journal of the Optical Society of Korea 15, no. 3 (2011): 283-288.
  22. Mohammadi, Ghader, Aliasghar Orouji and Mohammad Danaie. "Highly Compact Tunable Hourglass-Shaped Graphene Band-Stop Filter at Terahertz Frequencies." Results in Optics 13, (2023): 100575.
  23. Rahmani, Komeil, Saeed Mohammadi and Mohammad Danaie. "Analytical Investigation on the Electro-Optical Characteristics of White Graphene." Journal of Computational Electronics 20, no. 5 (2021): 1860-1867.
  24. Khalili, Sajjad and Mohammad Danaie. "Interface Analysis of Indium Antimonide and Passive Layer in Infrared Detector and Presenting a New Structure to Improve Dark Current." Superlattices and Microstructures 120, (2018): 796-805.
  25. Siqueira, MRS, SM Corrêa, RM Gester, J Del Nero and AMJC Neto. "Single-Molecular Diodes Based on Opioid Derivatives." Journal of Molecular Modeling 21, (2015): 1-9.
  26. Ren, Hao, Jing‐De Chen, Yan‐Qing Li and Jian‐Xin Tang. "Recent Progress in Organic Photodetectors and Their Applications." Advanced Science 8, no. 1 (2021): 2002418.
  27. Zhu, Danlei, Wei Jiang, Zetong Ma, Jiajing Feng, Xiuqin Zhan, Cheng Lu, Jie Liu, Jie Liu, Yuanyuan Hu and Dong Wang. "Organic Donor-Acceptor Heterojunctions for High-Performance Circularly Polarized Light Detection." Nature communications 13, no. 1 (2022): 3454.
  28. Zarei, MH and MJ Sharifi. "Defect-Based Graphene Nanoribbon Photodetectors: A Numerical Study." Journal of Applied Physics 119, no. 21 (2016).
  29. Perrin, Mickael L, Elena Galan, Rienk Eelkema, Ferdinand Grozema, Joseph M Thijssen and Herre SJ Van Der Zant. "Single-Molecule Resonant Tunneling Diode." The Journal of Physical Chemistry C 119, no. 10 (2015): 5697-5702.
  30. Perrin, Mickael L, Matthijs Doelman, Rienk Eelkema and Herre SJ Van Der Zant. "Design of an Efficient Coherent Multi-Site Single-Molecule Rectifier." Physical Chemistry Chemical Physics 19, no. 43 (2017): 29187-29194.
  31. Datta, Supriyo. Quantum Transport: Atom to Transistor: Cambridge University Press, 2005.
  32. Taylor, Jeremy, Hong Guo and Jian Wang. "Ab Initio Modeling of Open Systems: Charge Transfer, Electron Conduction, and Molecular Switching of a C 60 Device." Physical Review B 63, no. 12 (2001): 121104.
  33. Cohen, Guy and Michael Galperin. "Green’s Function Methods for Single Molecule Junctions." The Journal of Chemical Physics 152, no. 9 (2020).
  34. Ho Choi, Seong, BongSoo Kim and C Daniel Frisbie. "Electrical Resistance of Long Conjugated Molecular Wires." Science 320, no. 5882 (2008): 1482-1486.
  35. Saha, Atanu K, Gobinda Saha and ABM Harun-ur Rashid. "Graphene Nanoribbon Quantum-Well Interband and Intersubband Photodetector." IEEE Transactions on Electron Devices 62, no. 12 (2015): 4082-4090.
  36. Shahnooshi, Farzaneh, Ali A Orouji and Abdollah Abbasi. "Enhanced Performance of Graphene/Algaas/Gaas Heterostructure Schottky Solar Cell Using Algaas Drainage." Journal of Materials Science: Materials in Electronics 33, no. 7 (2022): 4617-4627.
  37. Aviram, Arieh and Mark A Ratner. "Molecular Rectifiers." Chemical Physics Letters 29, no. 2 (1974): 277-283.
  38. Gupta, Ritu, Jerry A. Fereiro, Akhtar Bayat, Anurag Pritam, Michael Zharnikov and Prakash Chandra Mondal. "Nanoscale Molecular Rectifiers." Nature Reviews Chemistry 7, no. 2 (2023): 106-122.
  39. Chen, Lichuan, Zixian Yang, Qichao Lin, Xiaohui Li, Jie Bai and Wenjing Hong. "Evolution of Single-Molecule Electronic Interfaces." Langmuir 40, no. 4 (2024): 1988-2004.
  40. Howarth, Ashlee J, Yangyang Liu, Peng Li, Zhanyong Li, Timothy C Wang, Joseph T Hupp and Omar K Farha. "Chemical, Thermal and Mechanical Stabilities of Metal-Organic Frameworks." Nature Reviews Materials 1, no. 3 (2016): 1-15.
  41. Liu, Junjie and Dvira Segal. "Generalized Input-Output Method to Quantum Transport Junctions. Ii. Applications." Physical Review B 101, no. 15 (2020): 155407.
  42. Hnid, Imen, Ali Yassin, Imane Arbouch, David Guérin, Colin Van Dyck, Lionel Sanguinet, Stéphane Lenfant, Jérôme Cornil, Philippe Blanchard and Dominique Vuillaume. "Molecular Junctions for Terahertz Switches and Detectors." Nano Letters 24, no. 8 (2024): 2553-2560.
  43. Malek, Majid and Mohammad Danaie. "Design of N-Doped C60-Σ-B-Doped C60 Photodetector Based on Resonant Tunneling Diode Using DFT and NEGF Method." Journal of Molecular Modeling 30, no. 11 (2024): 366.
  44. Henrickson, Lindor E. "Nonequilibrium Photocurrent Modeling in Resonant Tunneling Photodetectors." Journal of Applied Physics 91, no. 10 (2002): 6273-6281.
  45. Mahler, Günter and Rainer Wawer. "Quantum Networks: Dynamics of Open Nanostructures." VLSI Design 8, no. 1-4 (1998): 191-196.
  46. Quantumatk Version O-2018.06, Synopsys Quantumatk. (https://www.synopsys.
    com/silicon/quantumatk.html).
  47. Golzani, Mozhgan, Mohammad Poliki and Saeed Haji-Nasiri. "Γ-Graphyne Rectifier and Ndr Tunable by Doping, Line Edge Roughness and Twist." Computational Materials Science 190, (2021): 110303.
  48. Zarei, Mohammad H and Mohammad J Sharifi. "Asymmetric Lateral Graphene/H-Bcn Heterojunctions: A New Method for Separation of Carriers in Graphene Nanoribbon Photodetectors." Superlattices and Microstructures 122, (2018): 522-529.
  49. Malek, Majid and Mohammad Danaie. "A Single Molecule Diode Based on Gold Electrodes and Benzene Molecule: Conductivity and Coupling Analysis." Journal of Molecular Modeling 29, no. 11 (2023): 332.
  50. Sancho, MP Lopez, JM Lopez Sancho, JM Lopez Sancho and J Rubio. "Highly Convergent Schemes for the Calculation of Bulk and Surface Green Functions." Journal of Physics F: Metal Physics 15, no. 4 (1985): 851.
  51. Gao, Qun and Jing Guo. "Quantum Mechanical Simulation of Graphene Photodetectors." Journal of Applied Physics 112, no. 8 (2012).
  52. Anantram, MP, Mark S Lundstrom and Dmitri E Nikonov. "Modeling of Nanoscale Devices." Proceedings of the IEEE 96, no. 9 (2008): 1511-1550.
  53. Madadi, Dariush, Iman Gharibshahian and Ali A Orouji. "High-Performance Α-Fapbi3 Perovskite Solar Cells with an Optimized Interface Energy Band Alignment by a Zn (O, S) Electron Transport Layer." Journal of Materials Science: Materials in Electronics 34, no. 1 (2023): 51.
  54. Sharafi, Foad, Ali A Orouji and Mohammad Soroosh. "A Novel Field Effect Photodiode to Control the Output Photocurrent and Fast Optical Switching." Optical and Quantum Electronics 54, no. 3 (2022): 171.
  55. Shahnazarisani, Hadi and Ali Asghar Orouji. "A Novel Soi Mesfet by Implanted N Layer (Inl-Soi) for High Performance Applications." Modeling and Simulation in Electrical and Electronics Engineering 1, no. 1 (2021): 7-12.
  56. Rudi, Somayeh Gholami, Rahim Faez, Mohammad Kazem Moravvej-Farshi, and Kamyar Saghafi. "Effect of Stone-Wales defect on an armchair graphene nanoribbon-based photodetector." Superlattices and Microstructures 130, (2019): 127-138.
  57. Datta, Supriyo. "Electrical resistance: an atomistic view." Nanotechnology 15, no. 7 (2004): S433.
  58. Garrigues, Alvar R., Li Yuan, Lejia Wang, Eduardo R. Mucciolo, Damien Thompon, Enrique Del Barco, and Christian A. Nijhuis. "A single-level tunnel model to account for electrical transport through single molecule-and self-assembled monolayer-based junctions." Scientific Reports 6, no. 1 (2016): 26517.
  59. Zahid, Ferdows, Magnus Paulsson and Supriyo Datta. "Electrical Conduction through Molecules." In Advanced Semiconductor and Organic Nano-Techniques, 1-41: Elsevier, 2003.
  60. Perrin, Mickael L, Riccardo Frisenda, Max Koole, Johannes S Seldenthuis, Jose A Celis Gil, Hennie Valkenier, Jan C Hummelen, Nicolas Renaud, Ferdinand C Grozema and Joseph M Thijssen. "Large Negative Differential Conductance in Single-Molecule Break Junctions." Nature Nanotechnology 9, no. 10 (2014): 830-834.
  61. Verzijl, CJO, JS Seldenthuis and JM Thijssen. "Applicability of the Wide-Band Limit in Dft-Based Molecular Transport Calculations." The Journal of Chemical Physics 138, no. 9 (2013).

  • Receive Date 21 September 2024
  • Revise Date 18 November 2024
  • Accept Date 22 February 2025