A02B03C02- 202006D2，GWCD材料***研 究，主持，军委科技委基础加强计划，2020-04-21至2023-12-31；

2023YFB3608901，高效环保型钙钛矿发光材料构型设计及应用开发，国家重点研发计划项目子课题，2023-11-01至2026- 06-30

A02B03C02- 202006D2，GWCD材料***研 究，主持，军委科技委基础加强计划，2020-04-21至2023-12-31；

2023YFB3608901，高效环保型钙钛矿发光材料构型设计及应用开发，国家重点研发计划项目子课题，2023-11-01至2026- 06-30

(1) Liyuan Wu, Pengfei Lu*, Ruge Quhe, Qian Wang, Chuanghua Yang, Pengfei Guan, and Kesong Yang*, Stanene Nanomeshes as Anode Materials for Na-ion Batteries, Journal of Materials Chemistry A 6, no. 17 (2018): 7933-41.

(2) Wu Liyuan, Lu Pengfei*, Li Yuheng, Sun Yan, Wong Joseph, Yang Kesong*, First-principles characterization of two-dimensional (CH3(CH2)3NH3)2(CH3NH3)n−1GenI3n+1 perovskite, Journal of Materials Chemistry A, 6(2018), 1-9.

(3)  Lu Zhixing, Liang Dan, Ping Xiaofan, Xing Lei, Wang Zechao, Wu Liyuan, Lu Pengfei*, Jiao Liying*, 1D/2D heterostructures as ultrathin catalysts for hydrogen evolution reaction. Small, 16(2020), 2004296.

(4) Ping Xiaofan#, Liang Dan#, Wu Yueyang, Yan Xingxu, Zhou Shengxue, Hu Dake, Pan Xiaoqing, Lu Pengfei*, Jiao Liying*, Activating two-dimensional PtSe2 basal plane for hydrogen evolution reaction through the simultaneous generation of atomic vacancies and Pt clusters. Nano Letters, 21(2021), 3857-3863.

(5) Liu, L.N., Wu, J.X., Wu, L.Y., Ye, M., Liu, X.Z., Wang, Q., Hou, S.Y., Lu, P.F., Sun, L.F., Zheng, J.Y., Xing, L., Gu, L., Jiang, X.W., Xie, L.M., &Jiao, , Pengfei Lu* Phase-selective synthesis of 1T′MoS2 monolayers and heterophase bilayers. Nature Materials 17, 1108-1114 (2018).

(6) Lu, Pengfei*, Review: Recent Development of Two-dimensional Stanene, Journal of Sichuan Normal University (Natural Science), 43(2020), 1-20

(7) Songya Wang, Changcheng Chen*, Pengfei Lu* 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)

(8) Yali Tuo, Yuxi Du, Changcheng Chen*, Pengfei Lu* 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) 

(9) Songya Wang, Ziyi Zhang, Changcheng Chen*, Pengfei Lu* 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) 

(10) Ziyi Zhang, Songya Wang, Changcheng Chen*, Pengfei Lu* 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)  

(11) Yan Cai, Changcheng Chen*, Pengfei Lu* 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)

(12) Yan Cai, Changcheng Chen*, Pengfei Lu* 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)

(13) Yue Kuai, Changcheng Chen*, Pengfei Lu* 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)

(14) Zhao Han, Changcheng Chen*, Pengfei Lu* 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)

(15) Shuli Gao, Changcheng Chen*, Pengfei Lu* 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)

(16) Songya Wang, Changcheng Chen*, Pengfei Lu* 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)

(17) Yali Tuo, Changcheng Chen*, Pengfei Lu* 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)

(18) Yali Tuo, Ziyi Zhang, Changcheng Chen*, Pengfei Lu* 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)

(19) Changcheng Chen*, Linsong Gao, Pengfei Lu* 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)

(20) Changcheng Chen*, Yue Kuai, Pengfei Lu* 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)

(21) Yuxi Du, Changcheng Chen*, Pengfei Lu* 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)

(22) Shuangna Guo, Changcheng Chen*, Pengfei Lu* 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)

(23) Changcheng Chen*, Ziyi Zhang, Pengfei Lu* 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)

(24) Yan Cai, Changcheng Chen*, Pengfei Lu* 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)

(25) Pengfei Zhu, Yue Kuai, Changcheng Chen*, Pengfei Lu* 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)

(26) Zhengjun Wang, Changcheng Chen*, Pengfei Lu* 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)

(27) Elyas Abduryim, Changcheng Chen*, Pengfei Lu* 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)

(28) Shuli Gao, Elyas Abduryim, Changcheng Chen*, Pengfei Lu* 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)

(29) Changcheng Chen*, Pengfei Lu* 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)

(30) Yali Tuo, Changcheng Chen*, Pengfei Lu* 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)

英文专著和章节

1. Wang Shumin, Lu Pengfei, Bismuth-Containing Alloys and Nanostructures,Springer-Nature Singapore Pte Ltd, 2019.

2. Lu Pengfei, Liang Dan, Guan Xiaoning, Wang Qian, Zhao Huiyan, Wu Liyuan, Electronic Properties of Dilute Bismides (Book Chapter). In Bismuth-Containing Alloys and Nanostructures, Springer-Nature Singapore Pte Ltd, 2019.

3.Lu Pengfei, Jia Baonan, Sun Shihao, Li Xiang, Yan Binbin, Peng Gang-Ding, Dilute Bismuth Optical Fibers (Book Chapter). In Bismuth-Containing Alloys and Nanostructures, Springer-Nature Singapore Pte Ltd, 2019.