研究方向

锂/钠离子电池电极材料、量子比特及激子物理等方向的第一性原理计算研究，聚焦低维能源材料与二维材料的电子结构、物性调控及相关机理探索。欢迎对计算物理和凝聚态物理感兴趣的同学加入课题组，共同学习与交流。

科研项目

湖南省自然科学基金青年项目   1项

广东省基础与应用基础研究基金青年项目   1项

湖南省教育厅优秀青年项目   1项

湖南省教育厅一般项目 1项

湘潭大学博士科研启动项目   1项

代表性成果（专著、论文和专利等）

近年来一直致力于低维凝聚态体系的结构设计与量子物性调控研究等相关领域的研究。目前，已在J. Am.   Chem. Soc.，Energ.   Environ. Sci.，Phys. Rev.   B、Adv. Mater.、J. Phys. Chem. Lett.、Appl. Phys. Lett.，等国际期刊上发表SCI学术论文70多篇；研究工作发表后受到国内外同行的广泛关注，被国内外重要学术期刊引用2100余次，单篇最高被引360余次（入选ESI高被引论文）。担任Phys. Rev. B ，J. Phys. Chem. Lett.，Appl. Phys. Lett.等国际期刊审稿人。

第一作者/通讯作者发表论文：

2026年

1.   Jie Li, Manqi You, Yan Peng, Gencai Guo*, Siwei Luo, Jianxin Zhong, Two-dimensional C3B/borophene as promising anode   material for Li-ion batteries: The first-principal calculations study,   Journal of Energy Storage, 2026, 146: 120086.

2.   Huiwen Luo, Gencai Guo*, Jiansheng Tang, Siwei Luo, Chaoyu He, Zongyu   Huang, Limin Liu, Jianxin Zhong, Enhanced excitonic absorption and   emergence of interlayer bright excitons via sliding ferroelectricity in Janus   bilayer MoSeTe. Physical Review B, 2026, 113, 035423.

3.   Manqi You, Chaoyu He, Gencai Guo*, Chunxiao Zhang, Jianxin Zhong,   Spin-triplet Ga-vacancy defects in two-dimensional GaN: A platform for   solid-state qubits. Physical Review B, 2026, 113, 054113.

4.   Manqi You, Yan Peng, Gang Guo, Chaoyu He, Gencai Guo*, Jianxin Zhong, Interlayer   complementary design of X3N/NbSe2 (X= C, Si) heterostructures for   high-performance lithium-ion battery anodes: A first-principles study. Applied   Physics Letters, 2026, 128, 143902.

5.   Gang Guo, Yongcheng Chen, Gencai Guo*, Ping Li, Type-II   Ga2SeTe/AlAs heterostructure: excellent optoelectronic properties for   photocatalytic water splitting and solar cells. Solar Energy,   2026, 304, 114203.

2025年：

1.   Huiwen Luo, Gencai Guo*, Siwei Luo, Chaoyu He, Chao Tang, Jianxin   Zhong, Modulation of the first-bright excitonic state in MoXYN4/WXYN4 (X,   Y= Si, Ge) Janus heterobilayers. Physical Review B, 2025, 112   (11), 115425.

2.   Manqi You, Chaoyu He, Gencai Guo*, Jianxin Zhong, Natural and   intrinsic vacancies in two-dimensional g- for trapping isolated B and C atoms   as color centers, Physical Review B, 2025, 24, 245429.

3.   Landong Xiao, Gencai Guo*, Huiwen Luo,   Mengyang Zhang, Manqi You, Siwei Luo, Jianxin Zhong, First-principles   study of tunable exciton lifetime in ZrSSe/SnSSe heterostructures, Applied Surface Science, 2025, 700, 163221.

4.   Yan Peng, Xu Tang, Manqi You, Gencai Guo*, Gang Guo, Siwei Luo,   Jianxin Zhong, C₃N/BN heterostructure: A promising anode   material in lithium-ion batteries. Applied Physics Letters, 2025,   126, 173902.

5.   Gang Guo, Yongcheng Chen, Gencai Guo*, Janus XYTe2 monolayers and   GaInTe2 bilayer: promising materials for photocatalytic water splitting - a   first-principles study. Journal of Science: Advanced Materials and   Devices, 2026, 11, 101065.?

6.   Guannan Zu, Yilong   Li, Manchen   Zhang, Juan   Wang, Jie   Li, Gencai   Guo*, Liping   Chen, Yong   Li, Guangming   Wang, Yonghong   Fu, Liangliang   Wang, Yang   Shi, Hongyi   Li,   Revealing the intrinsic   size-controlled failure mechanism and enhanced capacity repairing effect of   MoS2-based anodes in long-term cycled lithium-ion batteries, Journal of Alloys   and Compounds, 2025, 1048, 185221.

2024年：

1.   Mengyang Zhang, Jianjun Xia, Gang Guo, Gencai Guo*,   Landong Xiao, Manqi You, Siwei Luo, Qiong Chen, Chaobo Luo, Chaoyu He, Chao   Tang, DFT study on the Janus ZrSSe monolayer for   its potential application in NO gas sensing, Langmuir, 2024, 40, 17348-17357.

2.   Manqi You, Gencai Guo*, Yujie Liao, Siwei Luo, Chaoyu He, Chao Tang,   Jianxin Zhong, 2D novel C5N2 allotropes:   High-performance anode materials for alkali metal ion battery, Journal of Energy Storage, 2024, 84, 111004.

3. Xu   Tang, Gencai Guo*, Yan Peng, Manqi You, Siwei   Luo, Chaoyu He, Chao Tang, Zongyu Huang, Jianxin Zhong, Tunable   properties of two-dimensional bilayer C3N as anode material: Bandgap, binding   energy, and diffusion barrier, Journal of   Energy Storage, 2024, 77, 109906.

4. Peng   Yu, Mengyang Zhang, Manqi You, Yuxi Gao, Landong Xiao, Yan Peng, Jingxia Lai,   Zhouzhao Shi, Siwei Luo, Gencai Guo*, Gang   Guo, Pd doped Janus HfSeS monolayer: ultrahigh sensitive gas sensing   material for reversible detection of NO. Sensors   and Actuators A: Physical, 2024, 365, 114864.

5.   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, 2024, 252, 116225

6.   Jia Kang, Yan Peng, Ling Zhu, Yao Tang, Feiyang Teng, Gencai Guo*,   Yanhong Xiang, Yonggang Huang, Xianming Wu, Xianwen Wu, 3D Fast Sodium   Transport Network of MoS2 Endowed by Coupling of Sulfur Vacancies and Sn   Doping for Outstanding Sodium Storage, Small, 2024, 20 (21),   2309112.

7.   Gang Guo, Gencai Guo*, First-principles study on the electronic,   magnetic and optical properties of the novel squared SN2 monolayer with 3d   transition metal doping and point vacancy, Results in Physics,   2024, 57, 107396.

8.   Gang Guo, Yong Zhou, Gencai Guo*, Zhongxiang Xie, First-principles   study on the optoelectronic and photocatalytic properties of the C2h-Janus   Al2XY (X/YS, Se and Te) monolayers, Materials Today Chemistry,   2024, 35, 101913.

2023年：

1.   Landong Xiao, Gencai Guo*, Mengyang Zhang,   Manqi You, Siwei Luo, Gang Guo, Chaoyu He, Chao Tang, Jianxin Zhong, Cu- and Al-Decorated Monolayer TiSe2 for Enhanced Gas   Detection Sensitivity: A DFT Study, Langmuir, 2023, 39, 18631-18643.

2.   Mengyang Zhang, Peng Yu, Manqi You, Yuxi Gao, Landong Xiao, Xiang Bao, Gencai   Guo*, First-principles study on two-dimensional Mo2B for its potential   application in gas sensing, Vacuum, 2023,   215, 112378.

3. Manqi   You, Mengyang Zhang, Gencai Guo*, Siwei Luo,   Jianxin Zhong, Theoretical design of C3N/Borophene heterostructure as   high-performance anode materials for Li-ion batteries, Electrochimica   Acta, 2023, 463, 142799.

4.   Manqi You, Gencai Guo*, Siwei Luo, Jianxin   Zhong, Rational design of a C3N/C3B p–n   heterostructure as a promising anode material in Li-ion batteries, Dalton Transactions, 2023, 52, 2062-2072.

5.   Gang Guo, Yajuan Xu, Gencai Guo*, Janus-functionalization induced   magnetism and improved optoelectronic properties in two-dimension silicene   and germanene: insights from first-principles calculations, Journal of   Physics: Condensed Matter, 2023, 35 (33), 335501.

6.   Gang Guo, Jingzhong Liu, Yajuan Xu, Gencai Guo*,   Siyi Tan, Chemical functionalization induced photocatalytic performance   for water splitting of silicene: A first-principles investigation, Colloids   and Surfaces A: Physicochemical and Engineering Aspects, 2023, 667,   131379

7.   Gang Guo, Siyi Tan, Gencai Guo*, Zhongxiang Xie, Strain-enhanced   properties of Janus Si2PAs monolayer as a promising photocatalyst for the   splitting of water: Insights from first-principles calculations, Colloids   and Surfaces A: Physicochemical and Engineering Aspects, 2023, 659,   130782

2022年以前:

1. Guo, G. C., Wang, D., Wei, X. L., et al., First-principles study of phosphorene and   graphene heterostructure as anode materials for rechargeable Li batteries. Journal of physical chemistry   letters, 2015, 6(24), 5002-5008.（一区TOP期刊，ESI高被引论文，被引用次数：368）

2. Guo,   G. C., Wei, X. L., Wang, D., et   al., Pristine and   defect-containing phosphorene as promising anode materials for rechargeable   Li batteries. Journal   of Materials Chemistry A, 2015, 3(21),   11246-11252. （一区TOP期刊，被JMCA收录在2015热点论文集合，被引用次数：161）

3. Guo,   G. C., Wang, C., Ming, B. M.,   et al., High   capacity sodium-rich layered oxide cathode for sodium-ion batteries. Chinese Physics B,   2018, 27(11): 118801.（亮点文章）

4. Guo,   G. C., Ru-Zhi Wang, et al.   C₃N/phosphorene heterostructure: a promising   anode material in lithium-ion batteries. Journal of Materials Chemistry A., 2019, 7(5): 2106-2113. （一区TOP期刊，被引用次数：119）

5. Guo,   G. C., Wang, R. Z., Wang, C.,   et al., Trap   effects on vacancy defect of C₃N as anode material in Li-ion   battery. Applied   Surface Science, 2019, 475:   102-108.（一区TOP期刊，直接接收，被引用次数,88）

6. Su, H., Guo, G. C.（共同一作）, Ren, Y., et al., Local   spring effect in titanium-based layered oxides. Energy & Environmental Science,   2020, 13(11), 4371-4380.（一区TOP期刊，影响因子：38.532）

7. Guo,   G. C., Wang, R. Z., Luo, S. W.,   et al., Metallic two-dimensional C₃N allotropes with   electron and ion channels for high-performance Li-ion battery anode materials. Applied Surface Science, 2020, 518(15): 146254.（一区TOP期刊，直接接收，被引用次数：38）

8. Guo,   G. C., Wang, C., Luo, S. W., et   al., First-principles   study of C₃N nanoribbons as anode materials for Li-ion batteries. Physics Letters A,2020, 384(28), 126741.

9. Guo, G. C., Peng, Y., Luo, S., Guo, G., Chen, L., et al.,   Stack-dependent   ion diffusion behavior in two-dimensional bilayer C₃B.   Dalton Transactions, 2022.

10. Guo, G. C., Luo, S., Lai, C., Ming, B., et al., Substitutional doping effect of C₃N   anode material: A first principles calculations study. Applied   Surface Science, 2022, 571,   151330.

11. Guo, G. C., Tang, X., You, M., Luo,   S., Huang, Z., Wei, X., et al., Defect-independent   migration of Li on C₃B for Li-ion battery anode material. Solid State Ionics, 2022, 380, 115939.

荣誉奖励

2022年 湖南省自然科学奖 二等奖（第5）

2022年 全国大学生物理实验竞赛   三等奖

2022年 湖南省大学生物理竞赛   二等奖