Mohammad Khazaei

1. Harnessing Z-scheme charge transfer in ultrathin C N /TiO2@Ti C Cl MXene nanosheets for sustainable water purification, hydrogen evolution, and biocompatibility

Rostami Mojtaba, Mohammadi Ziarani Ghodsi, Badiei Ali Reza, Ghasemi Jahan Bakhsh, Khazaei Mohammad, Jourshabani Milad, Lee Byeong (2025)., Journal of Science-Advanced Materials and Devices, 10(1), 100846.

2. Theoretical Insights into Two-Dimensional Semiconducting Transition Metal Borides: MB₉ (M = Ag and Tm)

Wang Shouhao, Wang Yue, Yu Jiahao, Khazaei Mohammad, Yu Jun, Wang Junjie (2025)., Journal of Physical Chemistry C, 129(5), 2747-2756.

3. Superconductivity in o-MAX phases

Keivanloo Mohammad, صندوقچی محمد, Mohammadi Zadeh Mohammad Reza, Kawamura Mitsuaki, Raebiger Hannes, Hongo Kenta, Maezono Ryo, Khazaei Mohammad (2025)., Nanoscale, 17(9), 5341–5349.

1. Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates

Chen Li, Bodesheim David, Ranjbar Ahmad, Dianat Arezoo, Biele Robert, Gutierrez Rafael, Khazaei Mohammad, Cuniberti Gianaurelio (2024)., Nanomaterials, 14(22), 1778.

2. Valley-Polarized Topological Phases with In-Plane Magnetization

Kumar Barik Ranjan, Mishra Subhendu, Khazaei Mohammad, Wang Shiyao, Liang Yunye, Sun Yann, Ranjbar Ahmad, Leong Tan Teck, Wang Junjie, Yunoki Seiji, Ohno Kaoru, Kawazoe Yoshiyuki, Singh Abhishek K. (2024)., NANO LETTERS, 24(42), 13213-13218.

3. Study on superconductivity in $$\hbox {Nb}_{{2}}$$SC and $$\hbox {Nb}_{2}$$AsC MAX phases at various pressures

Keivanloo Mohammad, Sandoghchi Mohammad, Mohammadi Zadeh Mohammad Reza, Khazaei Mohammad (2024)., Scientific Reports, 14(1), 17516.

4. Beyond metals: theoretical discovery of semiconducting MAX phases and their potential application in thermoelectrics

Khazaei Mohammad, Maleki Iraj, Anna Koshi Namitha, Ranjbar Ahmad, Miao Nanxi, Wang Junjie, Khaledialidusti Rasoul, D. Kuhne Thomas, Lee Seung-Cheol, Bhattacharjee Satadeep, Hosano Hamid, Vaez Allaei Seyed Mehdi, Esfarjani Keivan, Ohno Kaoru (2024)., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26(27), 18907-18917.

5. Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

Alibagheri Ehsan, Khazaei Mohammad, Ranjbar Ahmad, D. Kuhne Thomas, Vaez Allaei Seyed Mehdi (2024)., ADVANCED FUNCTIONAL MATERIALS, 34(27), 2402390.

1. Prediction of Two-dimensional B₉ as High-performance Anode Material for Li/Na/K-ion Batteries

Song Yi, Di Yaxin, Wang Shiyao, Khazaei Mohammad, Wang Junjie (2023)., Journal of Physical Chemistry C, 127(48), 23129.

2. Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T F, OH, or O) Heterostructures

Hajiahmadi Zahra, Khazaei Mohammad, Ranjbar Ahmad, Mostafaei Alireza, Chertopalov Sergii, Kuhne Thomas D., Cuniberti Gianaurelio, Hosano Hamid, Raebiger Hannes, Ohno Kaoru (2023)., COMPUTATIONAL MATERIALS SCIENCE, 228(September 2023), 112364.

3. Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

Khazaei Mohammad, Bae Soungmin, Khaledialidusti Rasoul, Komsa Hannu-Pekka, Khazaei Somayeh, Bagheri Mohammad, Wang Vei, Mochizuki Yasuhide, Kawamura Mitsuaki, Cuniberti Gianaurelio, Vaez Allaei Seyed Mehdi, Ohno Kaoru, Hosono Hideo, Raebiger Hannes (2023)., Journal of Physical Chemistry C, 127(30), 14906–14913.

4. High-throughput study and machine learning on MAX and MAB phases: new materials and fingerprints of superior lattice thermal conductivities

Li Shaohan, Yang Zening, Khaledialidusti Rasoul, Lin Shuai, Yu Jin, Khazaei Mohammad, Zhang Jing, Sun Litao, Li Xin, Sun Weiwei (2023)., ACTA MATERIALIA, 254(1359-6454), 119001.

5. Electronic and Structural properties of MAX Phases and their Corresponding 2D MXenes

Khazaei Mohammad (2023)., 16th Conference of Condensed Matter, 25-26 January, Tehran, Iran.

6. Synthesis and characterization of two dimensional Ti2C MXene sheets

اسکندرلی اسماء, Khazaei Mohammad, Mohammadi Zadeh Mohammad Reza (2023)., The 16th condensed matter conference, 25-26 January, Tehran, Iran.

1. Phase diagram exploration of Tc–Al–B: from bulk Tc2AlB2 to two-dimensional Tc2B2

Zhang Heng, Wang Junjie, Khazaei Mohammad, Guegan Frederic, Frapper Gilles (2022)., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(38), 22086-22095.

2. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators

Khazaei Mohammad, Ranjbar Ahmad, Liang Yunye, Kang Yoon-Gu, Khaledialidusti Rasoul, Bae Soungmin, Raebiger Hannes, Wang Vei, Han Myung Joon, Mizoguchi Hiroshi, Bahramy Mohammad S., Kuhne Thomas. D., Belosludov Rodion V., Ohno Kaoru, Ohno Hideo (2022)., ADVANCED FUNCTIONAL MATERIALS, -(-), 2110930.

1. Strain Engineering to Release Trapped Hole Carriers in p-Type Haeckelite GaN

Bae Soungmin, Kang Yoon-Gu, Khazaei Mohammad, Ichihashi Kodai, Swamy Varghese, Han Myung Joon, Chang Kee Joo, Shudo Ken-ichi, Raebiger Hannes (2021)., ACS Applied Electronic Materials, 3(12), 5257-5264.

2. Facile Synthesis of Ti₂AC (A = Zn, Al, In, and Ga) MAX Phases by Hydrogen Incorporation into Crystallographic Voids

-Lu Yangfan, Khazaei Mohammad, -Hu Xinmeng, Khaledialidusti Rasoul, Sasase Masato, Wu- Jiazhen, Hosono Hideo (2021)., Journal of Physical Chemistry Letters, 12(46), 11245-11251.

3. Hypercoordinate two-dimensional transition-metal borides for spintronics and catalyst applications

Wang Shiyao, Khazaei Mohammad, Wang Junjie, Hosono Hideo (2021)., Journal of Materials Chemistry C, 9(9212).

4. MXene Phase with C ₃ Structure Unit: A Family of 2D Electrides

Bae Soungmin, Espinosa-Garcia William, Kang Yoon-Gu, Egawa Noriyuki, Lee Juho, Kuwahata Kazuaki, Khazaei Mohammad, Ohno Kaoru, Kim Yong-Hoon, Han Myung Joon, Hosono Hideo, Dalpian Gustavo M., Raebiger Hannes (2021)., ADVANCED FUNCTIONAL MATERIALS, 31(24), 2100009.

5. High-throughput computational discovery of ternary-layered MAX phases and prediction of their exfoliation for formation of 2D MXenes

Khaledialidusti Rasoul, Khazaei Mohammad, Khazaei Somayeh, Ohno Kaoru (2021)., Nanoscale, 13(15), 7294-7307.

6. Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

Khaledialidusti Rasoul, Khazaei Mohammad, Wang Vei, Miao Nanxi, -Shi Chen, Wang Jianfeng, Wang Junjie (2021)., JOURNAL OF PHYSICS-CONDENSED MATTER, 33(15), 155503.