RG2

Crystal-space traveler

71.Jianjia Chen, Gencai Guo, Xizhi Shi, Chao Tang, New chiral carbon nitrides with mixed sp2 and sp3 bonding discovered by random method combining with group and graph theory, Scripta Materialia 252,116225,2024.

72.Qingyang Fan, Heng Liu, Chongdan Ren, Sining Yun, Udo Schwingenschlӧgl, High-throughput design of three-dimensional carbon allotropes with Pmna space group, Materials Today Advances 22,100486,2024.

73.Q. Fan, Y. Li, R. Yang, X. Yu and S. Yun, Designing a Novel Trigonal Silicon Material: First-Principles Calculations, Acta Physica Polonica: A, 145(5),2024.

74.Bowen Chen, Qianlian Ruan, Ke Peng, Wei Wang, Feng Xiao, Wen Lei, and Xing Ming, Computational Investigation on Pentagonal Monolayer HgO2 with Ultrahigh Anisotropic Carrier Mobility and Low Gibbs Free Energy for Photocatalytic Water Splitting, ACS Applied Nano Materials, 7(11),12499–12506,2024.

75.Zehao Lin, Qingyang Fan b, Qing Pang, Dangli Gao, Sining Yun, Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening, Computational Materials Science 245,113302,2024.

76.  Ke Peng, Bowen Chen, Qianlian Ruan, Feng Xiao, Xing Ming, Flexible transparent penta-CdO2 monolayer with negative Poisson’s ratio and excellent solar light utilization for photocatalytic water splitting, International Journal of Hydrogen Energy 80, 622, 2024.

77.Longhui Li, Rui Tan, Yulou Ouyang, Xiaolin Wei and Zhenkun Tang, Prediction of two-dimensional C3N2 semiconductors with outstanding stability, moderate band gaps, and high carrier mobility, Dalton Transactions,53,13055,2024.

78.Xiaofei Jia, Qun Wei, Meiguang Zhang, Xuanmin Zhu, Four new tetragonal superhard sp3 carbon allotropes with wide direct band gaps, Results in Physics 64,107942,2024.

79.  Bowen Chen, Ke Peng, Wen Lei, Wei Wang, Feng Xiao, Weiyi Zhang, Xing Ming, A new type of pentagonal structure HgS2 monolayer with abundant active sites and low Gibbs free energy for photocatalytic water splitting, International Journal of Hydrogen Energy 87,1121,2024.

80. Rui Tan, Yulou Ouyang, Longhui Li, Yujia Zeng, Zhenkun Tang, Zhongwei Zhang and Jie Chen, Two-dimensional tetragonal carbon nitride semiconductors with fascinating electronic/optical properties and low thermal conductivity, Journal of Physics D: Applied Physics,57,505305,2024.

81.  Heng Liu, Mengjiang Xing and Qingyang Fan,Novel direct and wide bandgap SiC semiconductors: High-throughput screening and density functional theory, Results in Physics 65,107966,2024.

82.      Zhe Xue, Rui Tan, Jinzhong Tian, Hua Hou, Xinyu Zhang, Yuhong Zhao，High density cobalt single atom catalysts for H2O2 electrosynthesis: A critical design of carbon nitride skeleton，Chemical Engineering Journal，499，156502，2024.

83.      Wenxu Wei, Gege Min, Qingyang Fan, Dong Liang, Ming Ye, Sining Yun，Exploration of novel boron nitride polymorphs: High-throughput screening combined with multi-task orbital crystal graph convolutional neural network (MT-OCGCN)，Vacuum，231，113732，2025.

84.      Gege Min, Wenxu Wei, Qingyang Fan, Teng Wan, Ming Ye, Sining Yun，High-throughput exploration of stable semiconductors using deep learning and density functional theory，Materials Science in Semiconductor Processing，188，109150，2025.

85.      Heng Liu, Mengjiang Xing, Xiaozhen Li, Novel superhard semiconductor carbon allotrope Pcc2 C24 under pressure: First-principles calculation, Chemical Physics Letters,860,141823,2025.

86.      Min Jia, Qingyang Fan, Dangli Gao, Qing Pang , Sining Yun, High-throughput screening of novel silicon allotropes in Fmmm phase with unique electronic physical performances and potential photovoltaic applications, Computational Materials Science,248,113613,2025.

87.      Haoyang Qiu, Huohai Yang, Qigang Chen, Manxi Leng, Xu Yang, Xin Chen, Theoretical prediction of metal-doped high C/N-ratio CxN3 (x=7, 10, 13, 19) as single-atom catalysts for CO2RR, Molecular Catalysis 573,114808, 2025.

88.      Pei Zhang, Zhunyun Tang, Wenchao Liu, Chao Tang, Chaoyu He, Jin Li, and Tao Ouyan, Mechanical, Optical, and Thermoelectric Properties, of Metastable Silicon oP16-Si: A First-Principles Study, Phys. Status Solidi RRL, 2400374,2025

89.      Teng Wan, Qingyang Fan, Dangli Gao, Ruida Zhao, Sining Yun，Continuous tuning of band gap by strain engineering in new predicted 13H-Si allotrope，Physica E 168，116177，2025.

90.      Runling Yang, Heng Liu, Qingyang Fan, Mechanical and electronic properties of a novel cubic silicon allotrope withdirect band gap: First-principles calculation, Chemical Physics 592, 112622, 2025.

91.      Wai Ho Reo Sze , Bin Xi, Junyi Zhu, Key difference of input data organization to the predictions of symmetry information and layer number for quasi-2D films from band structure, Computational Condensed Matter 42,e01009,2025.

92.      Hang Zhou, JieWu, Jiangtao Yang and Qingyang Fan, Exploring New Nitrogen-Rich Compounds: Hybrid First-Principle Calculations and Machine-Learning Algorithms, Crystals, 15, 225, 2025.

93.      Yang Li, Pinglan Yan, Chaoyu He, Tao Ouyang, Chao Tang, Jianxin Zhong, and Jin Li, Two Direct Bandgap Silicon Phases from High-Throughput Structure Screening, Phys. Status Solidi RRL, 2500007, 2025.

94.      Jiao Cheng, Shun Zhou, Weiguo Liu, I212121 carbon: An orthorhombic carbon allotrope with superhard properties, Computational Materials Science, 253,113841,2025.