CMD-QE Laboratory

Computational Materials Design and Quantum Engineering

Ganes’s Research

  • Design and development of low-cost, high-energy and safe electrode materials (anode and cathode) for rechargeable Li/Na-ion Batteries.

Rechargeable Li-ion batteries (LIBs) are essential to modern society, powering devices like laptops and phones. Building on their success in portable electronics, researchers and industries are expanding their use to electric vehicles (EVs) and grid energy storage. Efforts are also focused on using more abundant sodium (Na) as an alternative to lithium (Li). To meet growing demands, developing LIBs and Na-ion batteries (NIBs) with higher energy density, longer life, improved safety, and lower costs is critical.

Among the key components of L/NIBs (anode, cathode, electrolyte, separator, binder, and current collectors), the anode and cathode often limit performance. Repeated charge/discharge cycles and high-voltage operations can cause failures like irreversible phase transformations, uncontrolled solid-electrolyte interface (SEI) formation, and particle cracking. These issues may lead to thermal runaway and rapid performance degradation, emphasizing the need for robust electrode materials.

Using advanced computational methods like Density Functional Theory, Molecular Dynamics simulations, and thermodynamic modeling, our research aims to:

  1. Uncover atomic-level causes of L/NIB failures, particularly in electrode degradation.
  2. Improve the performance of next-generation electrode materials, such as Co-free layered oxides, Li-rich oxides, LiSICON, NaSICON, and silicon/carbon-based anodes.

We focus on key phenomena in electrode materials, including:

  • Cationic and anionic redox mechanisms
  • Electrode-electrolyte interface interactions
  • Phase transformations
  • Ionic and electronic transport

This knowledge will guide the design of high-energy, durable electrodes. Collaboration with experimental research will complement these efforts as resources allow.

Selected references:

  1. Okuno, Y., Ushirogata, K., Sodeyama, K., G. Shukri, Tateyama, Y. Structures, Electronic States, and Reactions at Interfaces between LiNi5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study. The Journal of Physical Chemistry C, 123, 2019, 2267-2277.
  2. G. Shukri, Bernardus R., Adhitya G. Saputro, P.S. Tarabunga, F.V. Panjaitan, M. K. Agusta, N. N. Mobarak, Hermawan K. Dipojono, Ethylene Carbonate Adsorption and Decomposition on Pristine and Defective ZnO (10-10) Surface: A First-Principles Study, The Journal of Physical Chemistry C, 126, 2022, 2151–2160. 
  3. G. Shukri, Adhitya G. Saputro, P. S. Tarabunga, F. V. Panjaitan, M. K. Agusta, H. K. Dipojono. Anistropic Li diffusion in pristine and defective ZnO bulk and (1010) surface, Solid State Ionics, 385, 2022, 116025.
  4. Ravanny W. M. Koemalig, G. Shukri, M. K. Agusta, A. G. Saputro, A. Sumboja, A. Nuruddin, H. K. Dipojono, Enhanced Lithium Diffusivity in Reduced Cerium Oxides: A First-Principles Study, The Journal of Physical Chemistry C, 126, 2022, 3328-3338.
  5. ET Lasiman, FD Naufal, MF Anshor, AZF Syafira, D Setianto, A Ubaidillah, B Rendy, RWM Komalig, A Nuruddin, AG Saputro, G. Shukri, DFT study of lithium diffusion in pristine La2O3, Journal of Physics: Conference Series, 2243, 2022, 012108.
  6. F D Naufal, E T Lasiman, A Z F Syafira, M F Anshor, D Setianto, A Ubaidillah, B Rendy, R W M Komalig, A Nuruddin, A G Saputro, and G. Shukri, DFT study on gas-phase decomposition of ethylene carbonate in the presence of LiPF6, LiBF4, PF6-, and BF4, Journal of Physics: Conference Series, 2243, 2022, 012109.  
  7. Nenni, Adhitya G. Saputro, G. Shukri, N.N. Mobarak, F.D. Aprilyanti, A. Nuruddin, H.K. Dipojono. Tuning Na adsorption on the edge of graphitic nanopore by incorporating functionalized-ligand and single heteroatom dopant. New Journal of Chemistry, 47 (8), 2023, 3773-3782 .
  8. Ravanny W. Komalig, G. Shukri, M.K. Agusta, M. H. Mahyuddin, A. Sumboja, A.G. Saputro, R. Maezono, A. Nuruddin, H. K. Dipojono, Effect of oxygen vacancy electronic state on Ni migration in Li0.5(Ni0.8Mn0.1Co0.1)O2 cathode material. Physical Chemistry Chemical Physics, 25 (45) 2023, 31374-31381.

 

  • Physics and chemistry of semiconductor for energy-related applications.

Using advanced first-principles density functional theory (DFT)-based electronic structure calculations, we investigate the physical and chemical properties of defects and dopants in semiconductors, focusing on materials such as oxides (e.g., ZnO, TiO₂, CeO₂, WO₃, LiCoO₂, LiNiO₂) and kesterites (e.g., Cu₂ZnSnS₄) for energy-related applications like Li/Na-ion batteries and photovoltaics. Our research aims to understand how dopants and native defects influence key properties that impact the performance and functionality of these materials.

We specifically examine the role of defects and dopants in determining:

  • Ionic and electronic conductivity, crucial for charge transport in energy devices.
  • Band gap engineering, which affects optical absorption and electronic properties.
  • Charge localization, influencing carrier dynamics and defect stability.
  • Defect and dopant formation energetics, providing insights into material stability and reactivity.

Our analysis spans both the bulk material and surface/interface regions, as these areas critically affect device efficiency and stability. By uncovering the relationships between defects, dopants, and material properties, we aim to guide the development of semiconductors with optimized performance for energy storage and conversion technologies.

Selected references:

  1. G. Shukri, W. A. Dino, M. K. Agusta, H. K. Dipojono. Enhanced molecular adsorption of ethylene on reduced anatase TiO2 (001): role of surface O-vacancy. RSC Advances. 6, 2016, 92241.
  2. Arramel, Angga D. Fauzi, X. Yin, C. S. Tang, Muhammad H. Mahyuddin, Muhammad F. Sahdan, Mimin Aminah, Djulia Onggo, G. Shukri, C. Diao, Hong Wang, Muhammad D. Birowosuto, Andrew T. S. Wee, A. Rusydi. Ligand size effects in two-dimensional hybrid copper halide perovskites crystal. Communications Materials. 2, 1, 2021, 1-12.
  3. Ni Luh Wulan S., G. Shukri, Adhitya G. Saputro, Nugraha, Mohammad R. Karim, Fahad Al-Mubaddel, Andri Hardiansyah, Y. Yamauchi, Yusuf V. Kaneti, Brian Yuliarto. Palm Sugar-Induced Formation of Hexagonal Tungsten Oxide with Nanorods-Assembled Three-Dimensional Hierarchical Frameworks for Nitrogen Dioxide Sensing. ACS Sustainable Chemistry & Engineering. 10, 46, 2022, 15035-15045.
  4. E.C. Prima, J. Manopo, E. Suhendi, A. Setiawan, G. Shukri, M.K. Agusta, B. Yuliarto. The Effect of CuZn + ZnCu defect complex on Cu2ZnSnS4 thin film solar cell: a density functional theory study. Materials Chemistry and Physics. 296, 2023, 127192. 
  5. N. Abdillah, Nur R. A. Karyana, M. K. Agusta, F. Rusydi, G. Shukri, On the thermodynamic of Cu-Zn disorder formation and electronic structure changes of alkaline-earth M-doped Cu2ZnSnS4 (M=Be, Mg, Ca). Materials Chemistry and Physics, 332, 2023, 130262.