科学研究

计算材料科学

研究方向:

1. 热电材料。热电材料可实现热能和电能之间的直接相互转换,是一种全固态能量转换技术.目前限制热电技术应用的主要问题是现有热电材料的热电转换效率比较低。因此,探索新的研究思路和方法来有效提高塞贝克系数和电导率就显得十分重要。本方向采用理论和实验相结合的方法,发展能够同时改善材料塞贝克系数和电导率的新途径.

2. 界面自旋电子学。电场控制磁性是实现高存储密度并降低磁转换能量的重要途径。钙钛矿氧化物界面能够产生体相无法实现的新奇量子态,为实现电场控制磁性提供了一个丰富的平台。钙钛矿氧化物界面磁性对自旋、电荷、轨道、晶格的敏感依赖性,使得电场调控磁性成为可能。本方向以钙钛矿氧化物界面为研究对象,采用密度泛函理论方法系统研究钙钛矿氧化物界面处电子结构和磁性调控机制。

代表性论文:

1)Wei Sun, Wenxuan Wang, Dong Chen, Zhenxiang Cheng*, and Yuanxu Wang*, Valence mediated tunable magnetism and electronic properties by ferroelectric polarization switching in 2D FeI2/In2Se3 van der Waals heterostructures, Nanoscale (Accepted)

2)Huabing Yin, Chang Liu, Guang-Ping Zheng*, Yuanxu Wang*, and Fengzhu Ren, Ab initio simulation studies on the room-temperature ferroelectricity in two-dimensional β-phase GeS, Applied Physics Letters 114, 192903 (2019)

3)Jingdan Lei, Zheng Ma, De Zhang, Yanqun Chen, Chao Wang*, Xiaoyun Yang, Zhenxiang Cheng*, Yuanxu Wang*, High thermoelectric performance in Cu2Se superionic conductor with enhanced liquid-like behaviour by dispersing SiC, Journal of Materials Chemistry A 7, 7006-7014 (2019)  


4)Dong Chen, Guangbiao Zhang, Zhenxiang Cheng*, Shuai Dong, Yuanxu Wang*, Robust manipulation of magnetism in LaAO3/BaTiO3 (A = Fe, Mn, and Cr) superlattices by ferroelectric polarization, IUCrJ 6, 189-196 (2019)


5)De Zhang, Jingdan Lei, Weibao Guan, Zheng Ma, Chao Wang*, Lijun Zhang, Zhenxiang Cheng*, and Yuanxu Wang*, Enhanced thermoelectric performance of BiSbTe alloy: Energy filtering effect of nanoprecipitates and the effect of SiC nanoparticles, Journal of Alloys and Compounds 784, 1276-1283 (2019)


6)Wei Sun, Wenxuan Wang, Dong Chen, Guangbiao Zhang, Zhenxiang Cheng*, Yuanxu Wang*, First-principles investigation on tunable electronic properties and magnetism by polarization in PbTiO3/BiFeO3 2D ferroelectric heterostructures, Journal of Materials Chemistry C 7, 463-473(2019)


7)Jingdan Lei, Weibao Guan, De Zhang, Zheng Ma, Xiaoyun Yang, Chao Wang*, and Yuanxu Wang*, Isoelectronic indium doping for thermoelectric enhancements in BiCuSeO, Applied Surface Science 473, 985-991(2019)


8)Lili Li, Guangbiao Zhang, Jingyu Li, Dong Chen, Zhenxiang Cheng*, Yuanxu Wang*, Electric field induced two-dimensional electron gas and magnetism in LaFeO3/SrTiO3 heterostructures, Applied Surface Science 471, 185-195 (2019)


9)Xiwen Zhang, Yuanxu Wang*, Guangbiao Zhang, Chao Wang, Yuli Yan, Half-filled bands from Bi-Se sigma bonds and Bi 6s “lone-pairs” induced superior thermoelectric properties of Bi/Cl codoped SnSe, Journal of Alloys and Compounds 772, 1061-2066 (2019)


10) Jingdan Lei, De Zhang, Weibao Guan, Zheng Ma, Zhenxiang Cheng, Chao Wang*, and Yuanxu Wang*, Enhancement of Thermoelectric Figure of Merit by the Insertion of Multi-Walled Carbon Nanotubes in α-MgAgSb, Applied Physics Letters 113, 083901 (2018)


11) Gui Yang, Lingyun Ye, Chao Jin, Jihua Zhang, and Yuanxu Wang*, The nature of the high thermoelectric properties of CuInX2 (X = S, Se and Te): First-principles study, Applied Surface Science 458, 564-571 (2018)


12) Haiyan Li, Fengzhu Ren, Qiuye Li, Jianjun Yang*, Yuanxu Wang*, Zhenxiang Cheng, Spin-flip effect enhanced photocatalytic activity in Fe and single-electrontrapped oxygen vacancy co-doped TiO2, Applied Surface Science 457, 633-643 (2018)


13) Jing Zhang, Gui Yang, Junlong Tian, Yuanxu Wang*, Dongwei Ma*, Modulating electronic and optical properties of black phosphorous carbide monolayers by molecular doping, Applied Surface Science 448, 270-280 (2018)


14) Zhenzhen Yang, Yuanxu Wang*, Yunyan Liu*, Stability and charge separation of different CH3NH3SnI3/TiO2 interface: A first-principles study, Applied Surface Science 441, 394-400 (2018)


15) Wenzhi Yao, Jihua Zhang*, Yuanxu Wang*, and Fengzhu Ren, Hybrid density functional study on the mechanism for the enhanced photocatalytic properties of the ultrathin hybrid layered nanocomposite g-C3N4/BiOCl, Applied Surface Science 435, 1351-1360 (2018)


16) Dongwei Ma*, Jing Zhang, Xinxin Li, Chaozheng He*, Zhiwen Lu, Zhansheng Lu, Zongxian Lu, Yuanxu Wang*, C3N monolayers as promising candidates for NO2 sensors, Sensors and Actuators B: Chemical 266, 664-673 (2018)


17) Dongwei Ma*, Tingxian Li, Di Yuan, Chaozheng He*, Zhiwen Lu, Zhansheng Lu, Zongxian Yang, Yuanxu Wang*, The role of the intrinsic Se and In vacancies in the interaction of O2 and H2O molecules with the InSe monolayer, Applied Surface Science 434, 215-227 (2018)


18) Zhenzhen Feng, Tiantian Jia, Jihua Zhang, Yuanxu Wang*, and Yongsheng Zhang*, Dual effects of lone-pair electrons and rattling atoms in CuBiS2 on ultralow thermal conductivity, Physical Review B 96, 235205 (2017)


19) Huabing Yin, Jingwei Gao, Guang-Ping Zheng*, Yuanxu Wang*, Yuchen Ma, Giant Piezoelectric Effects in Monolayer Group-V Binary Compounds with Honeycomb Phases: A First-Principles Prediction, Journal of Physical Chemistry C 121, 25576-25584(2017)


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