新材料设计研究团队成立于2020年1月，依托西安建筑科技大学和北京邮电大学信息光子学与光通信国家重点实验室，以交叉创新为引擎，形成了以中青年教师及博士为主，结构合理、学缘宽泛、创新精神及科研能力强的研究团队。团队结合青年教师的基础能力和特点，挖掘科研潜力，发挥交叉创新优势，突出平台自身特色，聚焦计算方法、能源材料和光电材料等科研方向，取得了显著成效和丰硕成果。

(1) 陕西省科技厅, 陕西省自然科学基础研究计划面上项目, 2024JC-YBMS-021, 应用光伏建筑一体化的高透明宽光谱多模增益钙钛矿量子点设计及特性研究，2024-01至2025-12，在研, 主持

(2) 陕西省科技厅, 陕西省自然科学基础研究基金面上项目, 2021JM-371, 钙钛矿基二维异质结光电器件性能研究，2021-01至2022-12，结题, 主持

(3) 西安市科技局, 科技计划高校人才服务企业项目, 23GXFW0043, 二维异质结钙钛矿智能器件的光电应用研究，2023-07至2025-06，结题, 主持

(4) 西安市科技局, 科技计划高校人才服务企业项目, GXRC010CG011, 多维梯度微管质子导体固体氧化物燃料电池的低温化研究，2019-09至2021-06，结题, 主持

(5) 陕西省教育厅科学研究计划项目自然科学专项，18JK0465，非对称结构微管质子导体固体氧化物燃料电池的制备及研究，2018-01至2019-12，结题, 主持

(6) 西安建筑科技大学, 交叉研究培育专项, 2023JCPY-17, 宽光谱高柔性智能传感成像探测设计及城市智能建造感知应用研究，2024-01至2025-12，在研, 主持

(7) 北京邮电大学，高效环保型钙钛矿发光材料构型设计及应用开发，ZL 2040224312，2024-07至2025-12，在研, 主持

(8) 宁波威远光电研究院，新型光电材料体系设计及关键性质研发，ZL20250455，2025-07至2026-12，在研, 主持

(1) 陕西省科技厅, 陕西省自然科学基础研究计划面上项目, 2024JC-YBMS-021, 应用光伏建筑 一体化的高透明宽光谱多模增益钙钛矿量子点设计及特性研究, 2024-01 至 2025-12, 5万元, 在研, 主持

(2) 陕西省科技厅, 陕西省自然科学基础研究基金面上项目, 2021JM-371, 钙钛矿基二维异质结光电器件性能研究, 2021-01 至 2022-12, 4万元, 结题, 主持

(3) 陕西省教育厅自然科学专项项目，18JK0465，非对称结构微管质子导体固体氧化物燃料电池的制备及研究，2018/01-2019/12，2万元，在研，主持

(4) 西安市科技局, 科技计划高校人才服务企业项目, 23GXFW0043  二维异质结钙钛矿光电器件的物性理论及调控机制研究, 2023-07 至 2025-06, 6万元, 在研, 主持 

(5) 西安市科技局, 科技计划高校人才服务企业项目, GXRC010CG011, 多维梯度微管质子导体固体氧化物燃料电池的低温化研究, 2019-06 至 2021-06, 10万元, 结题, 主持 

(6) 西安建筑科技大学, 交叉研究培育专项, 2023JCPY-17, 宽光谱高柔性智能传感成像探测设计及城市智 能建造感知应用研究, 2024-01 至 2025-12, 2万元, 在研, 主持

(7) 西安建筑科技大学基础研究基金项目，JC1701，管式质子导体固体氧化物燃料电池的制备及研究，2017/07-2019/06，1万元，在研，主持

(8) 中国人民解放军总装备部纵向新品项目，1506NQ0019，XX场效应晶体管国产化，2016/01-2017/06，90万元，结题，主持

(9) 中国航天科技集团重大基础工艺研究项目，ZDGY2013-67，XX器件降额加固技术研究，2012/07-2014/12，206万元，结题，主持

(10) 国家自然科学基金青年项目，11804265，W-LEDs用双钙钛矿型红色荧光材料的基质微环境调控及其发光性能研究，2019/01-2021/12，24万元，结题，参加

(11) 中国人民解放军总装备部型谱系列项目，1004XQ0300，XX场效应晶体管系列（5个品种），2010/06-2014/08，260万元，结题，参加

(12) 中国人民解放军总装备部型谱系列项目，0803XQ0200，XX场效应晶体管系列（4个品种），2008/04-2013/08，247万元，结题，参加

(13) U.S. Department of Energy, Office of Basic Energy Sciences，DE-SC0001061，Characterization of Atomic and Electronic Structure of Electrochemically Active SOFC Cathode Surfaces，2009/08-2012/07，32万元（美元），结题，参加

(1) Songya Wang, Changcheng Chen* et al., Flexibility potential of Cs2BX6 (B = Hf, Sn, Pt, Zr, Ti; X = I, Br, Cl) with application in photovoltaic devices and radiation detectors, Journal of Energy Chemistry, 2024, 95: 271-287 (SCI一区Top，IF: 14.0) (通讯作者)

(2) Yali Tuo, Yuxi Du, Changcheng Chen* et al., Wearable radiation monitoring: exploration of A2BX6 perovskite detector screening based on machine learning and DFT, Chemical Engineering Journal, 2025, 521: 166794 (SCI一区Top，IF: 13.3) (通讯作者) 

(3) Songya Wang, Ziyi Zhang, Changcheng Chen* et al., Achieve near-infrared absorption in Cs3Sb2Br9 through 3dorbital energy level splitting to construct high-performance intermediate band solar cells, Chemical Engineering Journal, 2025, 504: 158638 (SCI一区Top，IF: 13.3) (通讯作者) 

(4) Ziyi Zhang, Songya Wang, Changcheng Chen* et al., Design of photovoltaic materials assisted by machine learning and the mechanical tunability under micro-strain, Journal of Materials Science & Technology 227 (2025) 108–121, 2025, 227: 108-121 (SCI一区Top，IF: 11.2) (通讯作者)  

(5) Yan Cai, Changcheng Chen* et al., Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces, Energy Materials, 2025 (5) 500043 (SCI二区Top，IF: 11.2) (通讯作者)

(6) Yan Cai, Changcheng Chen* et al., Theoretical exploration of CO2 photocatalytic reduction using single atom gold nanoparticles (Au0) modified SrTi0.875Hf0.125O3, Journal of Catalysis, 432 (2024) 115410 (SCI一区Top，IF: 7.3) (通讯作者)

(7) Yue Kuai, Changcheng Chen* et al., Two-dimensional SiP3 monolayer as promising anode with record-high capacity and fast diffusion for alkali-ion battery, Applied Surface Science, 2022 (586) 152510 (SCI一区Top，IF: 7.4) (通讯作者)

(8) Zhao Han, Changcheng Chen* et al., Machine Learning Screening and DFT Calculations for Exploring Cs2Ag0.75X0.25BiCl6 (X=Na, K, Rb) Double Perovskites as Underwater Photovoltaic Materials，Solar Energy Materials and Solar Cells，289 (2025) 113674 (SCI二区Top，IF: 6.3) (通讯作者)

(9) Shuli Gao, Changcheng Chen* et al., Double-perovskite van der Waals Heterostructure Cs2NaInCl6-XS2 (X=Cr, Mo, W) as great potential material in photovoltaic devices, Surfaces and Interfaces, 37 (2023) 102734, (SCI二区Top，IF: 6.1) (通讯作者)

(10) Songya Wang, Changcheng Chen* et al., Efficient thermoelectric properties and high UV absorption of stable zinc-doped all-inorganic perovskite for BIPV applications in multiple scenarios, Solar Energy, 2024, 267: 112240 (SCI二区Top，IF: 6.0) (通讯作者)

(11) Yali Tuo, Changcheng Chen* et al., Machine learning, theoretical exploration and device simulation of Cs2NaXCl6 (X=Bi, In, Sb, Sc) double halide perovskites with spatial applications，Solar Energy, 2025, 287: 113199 (SCI二区Top，IF: 6.0) (通讯作者)

(12) Yali Tuo, Ziyi Zhang, Changcheng Chen* et al., Exploring the photovoltaic potential of Cs2AgBX6 (B=Bi, Sb; X=Br, Cl) double perovskites: A computational study, Materials Chemistry and Physics, 343 (2025) 131014 (SCI三区，IF: 4.3) (通讯作者)

(13) Changcheng Chen*, Linsong Gao et al., Two-dimensional PC3 monolayer as promising hosts of Li-ion storage: A first-principles calculations study, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 685 (2024) 133313 (SCI二区，IF: 4.2) (第一&通讯作者)

(14) Changcheng Chen*, Yue Kuai et al., Metallic 1H-BeP2 monolayer as a potential anode material for Li-ion/Na-ion batteries: A first principles study, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 662 (2023) 131037 (SCI二区，IF: 4.2) (第一&通讯作者)

(15) Yuxi Du, Changcheng Chen* et al., Machine learning and first-principles study of non-lead-halogen Cs2NaB’Cl6(B’=In, Cr, Y, Tb) double halide perovskites with optoelectronic properties, Materials Science and Engineering B-Advanced Functional Solid-State Materials, 316 (2025) 118135 (SCI三区，IF: 3.9) (通讯作者)

(16) Shuangna Guo, Changcheng Chen* et al., Theoretical investigations of double perovskite Rb2AgBiX6 (X= Cl, Br, I) for solar cell and photocatalysis applications, Materials Science in Semiconductor Processing, 177 (2024) 108373 (SCI二区，IF: 4.1) (通讯作者)

(17) Changcheng Chen*, Ziyi Zhang et al., Impact of alkaline-earth doping on the mechanical, electronic, optical and photocatalytic properties of CsPb0.875AE0.125Br3(AE = Be, Mg, Ca, Sr and Ba): insights from DFT perspective, Materials Science & Engineering B, 299 (2024) 116923 (SCI二区，IF: 3.6) (第一&通讯作者)

(18) Yan Cai, Changcheng Chen* et al., Exploring the effect of C6H5-x/FxBr (x=0–3) passivating agent on surface properties at different termination ends: first principles, Physical Chemistry Chemical Physics, 662 (2023) 29924 (SCI三区，IF: 3.3) (第一&通讯作者)

(19) Pengfei Zhu, Yue Kuai, Changcheng Chen* et al., Novel high-performance anodic materials for lithium ion batteries: Two-dimensional alloying monolayers Sn-X (X=C, Si, Ge), Physical Chemistry Chemical Physics, 23 (2021) 26428 (SCI三区，IF: 3.3) (第一&通讯作者)

(20) Zhengjun Wang, Changcheng Chen* et al., Data-Driven Design of Halide Perovskites for Efficient Green Light-Emitting Diodes via Machine Learning and DFT, Journal of Physical Chemistry C, 129 (2025) 13542 (SCI三区，IF: 3.2) (通讯作者)

(21) Elyas Abduryim, Changcheng Chen* et al., Novel Boron-Doped Biphenylene Network as High-Capacity Anodes for Metal Ions Batteries From Monolayer to Bilayer Structure, Journal of Physical Chemistry C, 128 (2024) 6233 (SCI三区，IF: 3.2) (通讯作者)

(22) Shuli Gao, Elyas Abduryim, Changcheng Chen* et al., Twin-graphene: A Promising Anode Material for Li‑ion Batteries with Ultra-high Specific Capacity, Journal of Physical Chemistry C, 127 (2023) 14065 (SCI三区，IF: 3.2) (通讯作者)

(23) Changcheng Chen* Yue Kuai, et al., Impact of Halogen Substitution on the Electronic and Optical Properties of 2D Lead-free Hybrid Perovskites, Journal of Physical Chemistry C, 125 (2021) 15742 (SCI三区，IF: 3.2) (第一&通讯作者)

(24) Yali Tuo, Changcheng Chen* et al., Optical, electronic, mechanical, and thermoelectric applications of Cs2NaBiCl6 halide perovskites based on doping and vacancy manipulation, Physica B: Condensed Matter, 700 (2025) 416942 (SCI三区，IF: 2.8) (通讯作者)

(25) 王颂雅，陈长城 等,半透明钙钛矿太阳能电池的研究进展[J]. 四川师范大学学报(自然科学版),2024,47(3)-294-311, (CSCD) (通讯作者)

(26) 依力亚斯·阿不都尔依木, 陈长城 等, 半导体光电材料B2S3在离子电池应用性质研究，激光技术, 20240509 , (CSCD) (通讯作者)

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