47)  Fan Cheng, Qirong Zheng, Yonggang Li*, Chuanguo Zhang, Zhi Zeng, Electronic energy loss assessment in theoretical modeling of  primary radiation damage in tungsten, Int. J. Mod. Phys. C. 32, 2150134 (2021) (Link)

46) Tingting Li, Xiaoli Zhang * and Zhi Zeng *, Factors affecting the electron-phonon coupling in FeSe under pressure, Phys. Chem. Chem. Phys. 23, 25107(2021) (Link)

45) Xuemei Zhang, Zhongyi Wang, Bo Zou, Madison K. Brod, Jianbo Zhu, Tiantian Jia, Guodong Tang,* G. Jeffrey Snyder,* and Yongsheng Zhang*, Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance, Chem. Mater. 33, 9624−9637(2021) (Link)

44) Xiao Liu, Da-Yong Liu, Ting-Ting Li, Dong-Meng Chen and Liang-JianV Zou*, Investigation on the interlayer coupling and bonding in layered nitride-halides ThNF and ThNCl, RSC Adv., 11, 28698 (2021)  (Link)

 43) Xiao Liu, Zhong-Yi Wang, Da-Yong Liu, Liang-Jian Zou*,  Enhancement of Curie temperature and reorientation of spin in doped Cr2Si2Te6, AIP Adv. 11, 095002 (2021)  (Link)

42) Jing Zhao, Hanxing Zhang, Caoping Niu, Jie Zhang, Zhi Zeng and Xianlong Wang*, Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method, J. Phys. Chem. C 125, 21709−21717 (2021) (Link)

41) Jin Yang, Shaolong Jiang, Jiafeng Xie, Tianwu Wang, and Fuhai Su. Identifying the intermediate free-carrier dynamics across the charge separation in monolayer MoS2/ReSe2 heterostructure. ACS Nano,  15, 16760–16768 (2021)（Link）

40) Guoren Zhang and Eva Pavarini, Magnetic superexchange couplings in Sr₂IrO₄, Phys. Rev. B 104, 125116 (2021) (Link)

39). H. Gan, C. Zhang, X. Z. Du, P. Jiang, C. P. Niu, X. H. Zheng, Y. W. Yin, and X. G. Li, Insights into superconductivity of LaO from experiments and first-principles calculations, Phys. Rev. B 104, 054515 (2021) (Link)

38).  M.S.S Khan, L.H. Yang, X. Deng*, S.F. Mao, Y.B. Zou*, Yonggang Li, H.M. Li and Z.J. Ding*, Critical-dimension scanning electron microscope characterization of smoothly varying wave structures with a Monte Carlo  simulation, J. Phys. D: Appl. Phys. 54, 445301 (2021) (Link)

37). Jinwei Yan, et al. High-Pressure Structural Evolution of Disordered Polymeric CS2. Journal of Physical Chemistry Letters. 12, 7229−7235(2021) (Link)

36). Wan Xu, et al. Ionic Phases of Ammonia-Rich Hydrate at High Densities. Physical Review Letters, 126 (1), 015702. (2021) (Link)

35). Wan Xu, et al. High-Pressure Insertion of Dense H2 into a Model Zeolite. The Journal of Physical Chemistry C, 125 (13), 7511-7. (2021) (Link）

34). Miaomiao Han, Peter Deak, Zhi Zeng, and Thomas Frauenheim, Possibility of Doping CuGaSe2 n-Type by Hydrogen, Phys. Rev. Appl. 15, 044021 (2021) Link)

33). Hanxing Zhang, Jing Zhao, Caoping Niu, Liangjian Zou, Zhi Zeng, and Xianlong Wang, Structural, electronic and magnetic properties of TlFeSe2 under high pressure, J. Phys.: Condens. Matter 33, 415702 (2021)(Link)

32). Lili Kang, Peng Jiang, Xiaoli Zhang, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Domain-wall induced giant tunneling electroresistance effect in two-dimensional Graphene/In2Se3 ferroelectric tunnel junctions, Physica E 133, 114783 (2021)(Link)

31). Pengbo Zhang, Mingliang Wei, Yonggang Li, Jijun Zhao, Pengfei Zheng, and Jiming Chen, Interactions of solute atoms with self-interstitial atoms/clusters in vanadium: A first-principles study, J. Nucl. Mater. 553, 153055 (2021)(Link)

30). Ju Tang, Jin Zhang, Weizuo Zhang, Yiming Xiao, Yanli Shi, Fanquan Kong, and Wen Xu, Modulation of red-light emission from carbon quantum dots in acid-based environment and the detection of chromium (III) ions, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 83, 58-65 (2021)(Link)

29). Peng Jiang, Lili Kang, Yan-Ling Li, Xiaohong Zheng, Zhi Zeng, and Stefano Sanvito, Prediction of the two-dimensional Janus ferrovalley material LaBrI, Phys. Rev. B 104, 035430 (2021)(Link)

28). Jianbo Zhu, Xuemei Zhang, Muchun Guo, Jingyu Li, Jinsuo Hu, Songting Cai, Wei Cai, Yongsheng Zhang, and Jiehe Sui, Restructured single parabolic band model for quick analysis in thermoelectricity, NPJ COMPUTATIONAL MATERIALS 7, 116 (2021)(Link)

27). Wei Xiao, Lili Kang, Hua Hao, Yanhong Zhou, Lei Zhang, Xiaohong Zheng, and Zhi Zeng, Giant tunneling electroresistance arising from reversible partial barrier metallization in the NaTiO3/BaTiO3/LaTiO3 ferroelectric tunnel junction, Phys. Chem. Chem. Phys. 23, 16349-16356 (2021)(Link)

26). Xuemei Zhang, Michael Y. Toriyama, James P. Male, Zhenzhen Feng, Shuping Guo, Tiantian Jia, Zhuoyang Ti, G. Jeffrey Snyder, and Yongsheng Zhang, First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe, MATERIALS TODAY PHYSICS 19, 100415 (2021)(Link)

25). Jie Zhang, Caoping Niu, Hanxing Zhang, Jing Zhao, Xianlong Wang, and Zhi Zeng, Polymerization of Nitrogen in Nitrogen-Fluorine Compounds under Pressure, JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12, 5731-5737 (2021)(Link)

24). Kaishuai Yang, Xianlong Wang, Jie Zhang, Ya Cheng, Chuanguo Zhang, Zhi Zeng, and Haiqing Lin, Entropic broadening of the spin-crossover pressure in ferropericlase, Phys. Rev. B 103, 224105 (2021)(Link)

23). Yu Ni, Ya-Min Quan, Jingyi Liu, Yun Song, and Liang-Jian Zou, Electronic correlation-driven orbital polarization transitions in the orbital-selective Mott compound Ba2CuO4-delta, Phys. Rev. B 103, 214510 (2021)(Link)

22). Zhenzhen Feng, Yuhao Fu, Yuli Yan, Yongsheng Zhang, and David J. Singh, Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi, Phys. Rev. B 103, 224101 (2021)(Link)

21). Xunuo Lou, Shuang Li, Xiang Chen, Qingtang Zhang, Houquan Deng, Jian Zhang, Di Li, Xuemei Zhang, Yongsheng Zhang, Haibo Zeng, and Guodong Tang, Lattice Strain Leads to High Thermoelectric Performance in Polycrystalline SnSe, ACS NANO 15, 8204-8215 (2021)(Link)

20). Xianfeng Ye, Zhenzhen Feng, Yazhu Xu, Miaomiao Jian, Yuli Yan, Yongsheng Zhang, and Gaofeng Zhao, A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn, J. Phys. Chem. C 125, 10068-10076 (2021)(Link)

19). Lingling Song, Zhihong Yang, Lu Liu, Liwei Yuan, Han Zhao, Xing Chen, Yan Zhang, and Xiaohong Zheng, Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping, J. Phys.: Condens. Matter 33, 195702 (2021)(Link)

18). Muhammad Bilal, Wen Xu, Hua Wen, Xingjia Cheng, Yiming Xiao, and Lan Ding, Terahertz optical Hall effect in p-type monolayer hexagonal boron nitride on fused silica substrate, OPTICS LETTERS 46, 2196-2199 (2021)(Link)

17). Kaishuai Yang, Dayong Liu, Yiling Sun, Zhengfang Qian, Shengkui Zhong, and Renheng Wang, Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study, NANOMATERIALS 11, 1197 (2021)(Link)

16). Jiangpeng Song, Meng Song, Zhihao Li, Jian Wang, Yihao Wang, Lei Zhang, Yuyan Han, Liang Cao, Yimin Xiong, and Dayong Liu, Signatures of Fermi surface topology change in the nodal-line semimetal ZrSiSe1-x,Te-x, Phys. Rev. B 103, 165141 (2021)(Link)

15). Yaqing Yang, Liwen Zhang, Jun Chen, Xiaohong Zheng, Lei Zhang, Liantuan Xiao, and Suotang Jia, An electrically switchable anti-ferroelectric bilayer In2Se3 based opto-spintronic device, Nanoscale 13, 8555-8561 (2021)(Link)

14). Hanxing Zhang, Caoping Niu, Jie Zhang, Liangjian Zou, Zhi Zeng, and Xianlong Wang, Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3, Phys. Chem. Chem. Phys. 23, 9679-9685 (2021)(Link)

13). Dan Song, Jiekang Tian, Wen Xu, Hua Wen, Chao Wang, Ju Tang, Jin Zhang, and Mingming Guo, Optically induced insulator-to-semiconductor transition in fluorescent carbon quantum dots measured by terahertz time-domain spectroscopy, Carbon 174, 741-749 (2021)(Link)

12). Yan-Hong Zhou, Shaohui Yu, Yuejun Li, Xin Luo, Xiaohong Zheng, and Lei Zhang, Pure spin current generation with photogalvanic effect in graphene interconnect junctions, NANOPHOTONICS 10, 1701-1709 (2021)(Link)

11). Lili Kang, Peng Jiang, Hua Hao, Yanhong Zhou, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Giant tunnel electroresistance in ferroelectric tunnel junctions with metal contacts to two-dimensional ferroelectric materials, Phys. Rev. B 103, 125414 (2021)(Link)

10). Hua Hao, Ting Jia, Xiaohong Zheng, Peng Liu, and Zhi Zeng, One-electron reduction induced spin transition in Fe(ii) spin crossover molecules and the effect of the ligand dagger, J. Mater. Chem. C 9, 4808-4814 (2021)(Link)

9). Jing Liu, Qing-Wei Wang, and Liang-Jian Zou, Orbital driven two-dome superconducting phases in multiorbital superconductors, Phys. Lett. A 391, 127118 (2021)(Link)

8). Houquan Deng, Xunuo Lou, Wenqi Lu, Jian Zhang, Di Li, Shuang Li, Qingtang Zhang, Xuemei Zhang, Xiang Chen, Dewei Zhang, Yongsheng Zhang, and Guodong Tang, High-performance eco-friendly MnTe thermoelectrics through introducing SnTe nanocrystals and manipulating band structure, NANO ENERGY 81, 105649 (2021)(Link)

7). Yongjin Chen, Bin Zhang, Yongsheng Zhang, Hong Wu, Kunling Peng, Hengquan Yang, Qing Zhang, Xiaopeng Liu, Yisheng Chai, Xu Lu, Guoyu Wang, Ze Zhang, Jian He, Xiaodong Han, and Xiaoyuan Zhou, Atomic-Scale Visualization and Quantification of Configurational Entropy in Relation to Thermal Conductivity: A Proof-of-Principle Study in t-GeSb2Te4, ADVANCED SCIENCE 8, 2002051 (2021)(Link)

6). Peng Jiang, Xixi Tao, Hua Hao, Yushen Liu, Xiaohong Zheng, and Zhi Zeng, Two-dimensional centrosymmetrical antiferromagnets for spin photogalvanic devices, NPJ QUANTUM INFORMATION 7, 21 (2021)(Link)

5). Lingling Song, Liwei Yuan, Zhihong Yang, Xing Chen, Han Zhao, Shaopeng Jin, and Xiaohong Zheng, Generating pure spin current in zigzag graphene nanoribbons by a thermal gradient: the effect of edge doping with BN pairs (vol 53, 485304, 2020), J. Phys. D: Appl. Phys. 54, 029501 (2021)(Link)

4). Xiaofei Guo, Liwen Zhang, Jun Chen, Xiaohong Zheng, and Lei Zhang, Gate tunable self-powered few-layer black phosphorus broadband photodetector, Phys. Chem. Chem. Phys. 23, 399-404 (2021)(Link)

3). Hong-Ying Mei, Wen Xu, Chao Wang, Ru-Xian Yao, Fu-Jun Chen, Xin-Yan Zheng, Hua Wen, Yue Yin, and Fang Liu, Magneto-Optical Properties of Tri-Layer Graphene Measured via Terahertz Time Domain Spectroscopy, INTEGRATED FERROELECTRICS 213, 35-40 (2021)(Link)

2). Ju Tang, Wen Xu, Jin Zhang, and Dan Song, Carbon quantum dots as the fluorescence reporter agent of TaqMan probe for 2019-nCoV nucleic acid, BASIC & CLINICAL PHARMACOLOGY & TOXICOLOGY 128, 28-29 (2021)(Link)

1). Zheng Qirong, Wei Liuming, Li Yonggang, Zhang Chuanguo, and Zeng Zhi, Review of Cluster Dynamics Modeling of Neutron Radiation Damage in Nuclear Materials, Atomic Energy Science and Technology 55, 76-86 (2021)(Link)