RG2

Crystal-space traveler

^{何朝宇，博士，教授，博士生导师，2021年湖南省杰出青年基金获得者，湘潭大学“韶峰学者”学术骨干；}

^{1987年8月出生，中共党员，2005-2009年，湘潭大学物理学学士；2009-2015年，湘潭大学凝聚态物理博士；}

近年来利用第一性原理方法对新型IV族、V族亚稳态晶体结构进行预测，对新型轻元素功能材料（超硬、太阳能、光催化、压电等）进行设计外，同时还对商图这一先进数学模型在晶体结构预测中应用的可能性进行研究，所完成工作靠长期坚持和积累，具有鲜明特色和独创性，具有系统性和持续性，具有良好学术影响力和重要学术价值；他结合群论、图论和随机策略提出了全新的晶体结构搜索方法并开发了一款快速高效的结构搜索软件RG²（2020SR0295721），为计算凝聚态物理和计算材料科学中的晶体结构预测贡献了新的思想、方法和工具，取得众多创新性研究成果；凭借该方法的独创性，获得了国自科面上项目和湖南省杰出青年基金的资助，曾受邀在中国物理学会秋季会议做分会邀请报告和湖南省物理学会暑期/年终会议做大会邀请报告；基于RG²，他持续在物理类顶级期刊Phys. Rev. Lett.和凝聚态物理顶级期刊Phys. Rev. B上发表最新研究成果，目前共参与发表SCI论文150余篇（第一/通信论文52篇，包括1篇Phys. Rev. Lett., 1篇Fundam. Res, 1篇Phys. Rev. B快速通讯，1篇Phys. Rev. B Letter，5篇Phys. Rev. B, 1篇Phys.Rev. Matter., 1篇Phys. Rev. Appl., 3篇JPCL，3篇APL和多篇物理/凝聚态物理类学术期刊论文），研究成果被Nat.Mater., Phys. Rev. Lett., Phys. Rev. X., Phys. Rev. B.和J. Am. Chem. Soc.等重要学术期刊引用3800多次，个人谷歌统计h因子34；为PRB,AM,JPCL,APL, Nanoscale,JMCA等兼职审稿。

主要研究方向：

?  二维IV族(碳、硅)、V族（磷）元素晶体结构的第一性原理预测；

?  三维IV族（碳、硅）、V族（磷）元素晶体结构的第一性原理预测；

?  基于图论和群论的随机结构产生方法研究及软件开发（RG2);

?  潜在太阳能电池硅晶体材料的第一性原理预测；

?  二维压电材料的第一性原理预测；

主持的科研项目：

? 基于商图和随机策略的晶体结构预测方法及其算法实现. 国家自然科学基金面上项目. 2020-2023，62万. 项目编号：11974300（结题）.

?湖南省杰出青年基金：“基于群论和商图的晶体结构随机搜索软件及其应用”，2021-2023，50万. 项目编号：2021JJ10036（结题）.

? 新型太阳能电池硅晶体材料的第一性预测. 国家自然科学基金青年项目. 2018-2020，25万. 项目编号：11704319（结题）.

? 新型功能磷烯异构体的第一性原理预测及物性研究. 国家自然科学基金（理论物理专款）. 2017-2018，5万. 项目编号：11647063（结题）.

? 新型功能硅晶体结构的第一性原理预测及物性研究. 湘潭大学校级科研项目. 2017-2018，2.5万（结题）.

? 表面氧化对磷烯结构和光电性质影响的第一性原理研究. 湘潭大学人才引进科研启动项目. 2015-2021，6.2万（结题）.

论文列表

1.       X. Shi, Chaoyu He*,C. J. Pickard*, C. Tang* and J. Zhong, Stochastic generation of complex crystal structures combining group and graph theory with application to carbon, Physical Review B 97,014104 (2018), SCI 二区TOP期刊，（指导研究生开发晶体结构搜索代码RG2）被PRL，NC，PRX，PRB等引用172次. (被选中Kaleidoscope).

2.       Chaoyu He*, X. Shi, S. J. Clark, J. Li, C. J. Pickard*, T. Ouyang, C. Zhang, C. Tang and J. Zhong, Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles, Physical Review Letters 121, 175701 (2018), SCI 一区 TOP期刊，被PRB等引用128次.

3.  Shifang Li, Xizhi Shi, Jin Li, Chaoyu He, Tao Ouyang, Chao Tang and Jianxin Zhong, Spin-orbital coupling induced isolated flat band in bismuthene with k-dependent spin texture, PHYSICAL REVIEW B 110, 115115, 2024.

4.   Chaoyu He, Sifang Li, YuWen Zhang, ZhenTao Fu, Jin Li, and Jianxin Zhong, Isolated zero-energy flat bands and intrinsic magnetism in carbon monolayers, PHYSICAL REVIEW B 111, L081404, 2025.

5.  Chaoyu He,Yujie Liao,Tao Ouyang,Huimin Zhang,Hongjun Xiang,Jianxin Zhong,Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer, Fundamental Research, 5,138,2025.

6.      H. Yin (本科生), X. Shi, Chaoyu He*, M. Martinez-Canales*, J. Li, C. J. Pickard*, C. Tang, T. Ouyang, C. Zhang and J. Zhong, Stone-Wales graphene: A two-dimensional carbon semimetal with magic stability, Physical Review B (R) 99, 041405 (2019), SCI 二区TOP期刊，被PRB等引用140次.

7.       Z. H. Gong (本科生), X. Shi, J. Li*, S. F. Li, Chaoyu He*, T. Ouyang, C. Zhang, C. Tang and J. Zhong, Theoretical prediction of a low-energy Stone-Wales graphene with intrinsic type-III Dirac-cone, Physical Review B 101(15), 155427 (2020), SCI 二区TOP期刊，被Carbon等引用82次.

8.       N. Zhou, P. Zhou*, J. Li, Chaoyu He*, J.X.Zhong, Si-Cmma: A silicon thin film with excellent stability and Dirac nodal loop, Physical Review B 100 (11), 115425 (2019), SCI 二区TOP期刊，被PRB等引用41次.

9.       Yuwen Zhang, Chunfeng Cui, Chaoyu He*, Tao Ouyang, Jin Li and Chao Tang, Coexistence of out-of-plane and in-plane ferroelectricity in ultrathin elemental group-V nanotube arrays, Physical Review B 108, 245416 (2023), SCI 二区TOP期刊.

10.       Z. Li, Chaoyu He*, T. Ouyang, C. Zhang, C. Tang*, R. A. Römer* and J. Zhong*, Allotropes of Phosphorus with Remarkable Stability and Intrinsic Piezoelectricity, Physical Review Applied 9, 044032 (2018), SCI 一区，被APL, EPL, JPD等引用20次.

11.       Yuwen Zhang, Tao Ouyang*, Chaoyu He*, Jin Li and Chao Tang*, Monolayer group-V binary compounds BiP and SbP with ultrahigh piezoelectricity and stability, Physical Review Materials, 7, 016001, (2023), 被PRB,APL等引用6次.

12.    Yuwen Zhang，Chunfeng Cui，Chaoyu He*，Tao Ouyang*，Jin Li，Mingxing Chen，Chao Tang*，Vertical ferroelectricity in van der Waals materials: Models and devices, Applied Physics Letters, 123, 142901（2023），被编辑选作封面特色文章.

13.    Y. Xu, Z.Li, Chaoyu He*, J. Li, T. Ouyang, C. Zhang, C. Tang* and J. X. Zhong, Intrinsic piezoelectricity of monolayer group IV-V MX2: SiP2, SiAs2, GeP2, and GeAs2, Applied Physics Letters, 116, 023103 (2020)，SCI 二区TOP期刊，被APL, AFM等引用34次.

14.    Heng Lei, Tao Ouyang*, Chaoyu He*, Jin Li and Chao Tang*, Monolayer group IV monochalcogenides T-MX (M = Sn, Ge; X = S, Se) with fine piezoelectric performance and stability, Applied Physics Letters, 122, 062903, (2023)， SCI 二区TOP期刊，被PRB等引用3次.

15.    Pinlan Yan, Tao Ouyang*, Chaoyu He*, Jin Li*, C. X. Zhang, C. Tang and J. X. Zhong, Newly discovered graphyne allotrope with rare and robust Dirac node loop, Nanoscale, 13, 3564, (2021)，SCI一区TOP，被PRB等引用43次.

16.    Yuwen Zhang, Tao Ouyang*, Chaoyu He,* Jin Li and Chao Tang*，Extremely promising monolayer materials with robust ferroelectricity and extraordinary piezoelectricity: δ-AsN, δ-SbN, and δ-BiN†，Nanoscale, 15,6363 (2023)，SCI一区TOP，被PRB,APL等引用6次.

17.    XiZhi Shi, ShiFang Li, Jin Li*, Tao Ouyang, ChunXiao Zhang, Chao Tang, Chaoyu He*, JianXin Zhong, High-Throughput Screening of Two-Dimensional Planar sp2 Carbon Space Associated with a Labeled Quotient Graph, Journal of Physical Chemistry Letters, 12, 11511 (2021)，SCI 一区TOP，被Angewandte Chmie等引用49次.

18.    Yujie Liao, XiZhi Shi, Tao Ouyang, Jin Li*, ChunXiao Zhang, Chao Tang, Chaoyu He*, JianXin Zhong, New Two-Dimensional Wide Band Gap Hydrocarbon Insulator by Hydrogenation of a Biphenylene Sheet, Journal of Physical Chemistry Letters, 12, 8889 (2021)，SCI 一区TOP期刊，被ACS Appl. Electron. Mater等引用37次.

19.    Jin Li, ShiFang Li, Tao Ouyang*, ChunXiao Zhang, Chao Tang, Chaoyu He*, JianXin Zhong, Two-Dimensional Carbon Allotropes and Nanoribbons based on 2,6-Polyazulene Chains: Stacking Stabilities and Electronic Properties, Journal of Physical Chemistry Letters,12,732 (2021), SCI一区TOP期刊，被APL等引用53次.

20.    Yujie Liao, ChaoBo Luo* Chao Tang, Choayu He* and Jianxing Zhong, First-principles prediction of the missed Pmmn phase for a GaTe monolayer as a new two-dimensional semiconductor，Scripta Materialia, 223, 115073 (2023),被APL等引用13次.

21.    Yalan Wei, JiaXin Li, XhiZhi Shi* Jin Li* and Choayu He*, First-principles study on the electronic, mechanical and optical properties for silicon allotropes in hexagonal 2-7 stacking orders, Scripta Materialia, 219,114843 (2022). SCI 一区TOP期刊，被PRB等引用15次.

22.    Laiyuan Su, Shifang Li, Jin Li* , Chaoyu He*, Xu-Tao Zeng, Xian-Lei Sheng*, Tao Ouyang, Chunxiao Zhang, Chao Tang and Jianxin Zhong, I4/mcm-Si48: An Ideal Topological Nodal-Line Semimetal, ACS Materials Lett., 4, 1726, 2022. SCI 一区TOP期刊.

23.    Chaoyu He*, C. X. Zhang, H. Xiao, L. Meng and J. X. Zhong*, New candidate for the simple cubic carbon sample shock-synthesized by compression of the mixture of carbon black and tetracyanoethylene, Carbon 112, 91 (2017), SCI 一区TOP期刊，被PRL, PRB, Carbon等引用31次.

24.    Chaoyu He*, C. Zhang, C. Tang*, T. Ouyang, J. Li and J. Zhong, Five low energy phosphorene allotropes constructed through gene segments recombination, Scientific Reports 7, 46431 (2017)，SCI 二区，被AEM, JPCC等引用38次.

25.    Chaoyu He*, C. X. Zhang, X. Y. Peng, L. J. Meng, C. Tang and J. Zhong*, Direct and quasi-direct band gap silicon allotropes with remarkable stability, Physical Chemistry Chemical Physics,18, 9682 (2016), SCI 二区，被PRL, Nano energy, PCCP等引用50次.

博士期间完成的代表作：

²  Chaoyu He, L. Sun*, C. Zhang, X. Peng, K. Zhang and J. Zhong*, Z-BN: a novel superhard boron nitride phase, Physical Chemistry Chemical Physics, 14, 10967 (2012), SCI 二区, 被PRL等引用79次(2023年，实验工作通过压缩BN纳米管合成了Z-BN，Diam.Relat.Mater,130,109431,2022).

²  Chaoyu He, L. Sun*,C. Zhang, X. Peng, K. Zhang and J. Zhong*, Four superhard carbon allotropes: a first principles study, Physical Chemistry Chemical Physics, 14, 8410 (2012), SCI 二区， 被PRB, JACS等引用80次.

²  Chaoyu He, L. Z. Sun*, C. X. Zhang and J. Zhong*, Low energy three-dimensional hydrocarbon crystal from cold compression of benzene, Journal of Physics. Condensed Matter: 25, 205403 (2013), SCI 二区，高压使sp2苯转变成sp3苯的思想被实验工作Nat.Mater.,14,43,2015和JACS,142,179944,2021验证，指导实验合成了超细金刚石纳米线，被引用17次.

²  Chaoyu He, C. X. Zhang, L. Z. Sun*, N. Jiao, K. W. Zhang and J. Zhong*, Structure, stability and electronic properties of tricycle type graphane, Physica Status Solidi-RRL 6, 427 (2012)，被PRB, Nanoscale, JPCC等引用59次.

²  Chaoyu He, L. Sun*, C. Zhang, X. Peng, K. Zhang and J. Zhong*, New superhard carbon phases between graphite and diamond, Solid State Communications 152, 1560 (2012), SCI 三区，被PRL，NC, PRB, CARBON等引用108次.