研究方向 INTERESTS

•      课题组长期从事半导体材料基础物理性质及其在集成电路、消费电子、通信系统、光伏发电、照明、大功率电源转换等领域的应用研究，课题组拥有较完善的实验设备和良好的计算平台，以实验手段和第一性原理计算相结合为特色，具体研究方向包括:

• [方向1]半导体材料物性与器件物理

  • 高能效半导体发光材料与器件的物理机制与性能优化。
  • 新型半导体光电材料的反向设计。
  • 半导体合金的性能研究与器件设计。

• [方向2]半导体缺陷物理

  • 半导体材料中的点缺陷及其扩展缺陷对材料性能的影响。
  • 半导体异质结界面物理。
  • 半导体光催化剂的结构设计与表面修饰。

•      Our research group has been actively investigating the fundamental physical properties of semiconductor materials and their applications in integrated circuits, consumer electronics, communication systems, photovoltaic power generation, lighting, high-power conversion, and various other fields. We are equipped with comprehensive experimental facilities and a robust computing platform that enables the integration of experimental methods with first-principles calculations. Our specific research interests include:

• 1. Physical Properties of Semiconductor Materials and Device Physics

  • Physical Mechanisms and Performance Optimization of Energy-Efficient Semiconductor Light-Emitting Materials and Devices
  • Inverse Design of Novel Semiconductor Optoelectronic Materials
  • Study the Properties of Semiconductor Alloys and Their Implications for Device Design

• 2. Semiconductor Defect Physics

  • The Influence of Point Defects and Extended Defects on the Properties of Semiconductor Materials
  • The Physics of Semiconductor Heterojunction Interfaces
  • Structural Design and Surface Modification of Semiconductor Photocatalysts

研究成果 WORKS

• 科研获奖 Awards

  • 2020年，西安市第十八届自然科学优秀学术论文，一等奖，空穴激起的位错对的自发湮灭
  • 2018年，西安市第十七届自然科学优秀学术论文， 一等奖，气体选择性刻蚀波纹状高晶面ZnO纳米棒
  • 2014年，陕西高等学校科学技术奖，一等奖，AlN等宽禁带半导体材料纳米结构的制备及其物理性质研究

• 发明专利 Patent

  • 2016年，专利号：ZL201610257101.6，一种波纹状ZnO纳米棒的制备方法

• 科研论文 Publications

  • M. Wang, D. Wang, H. Liu, S. Rahman, H. Ye, J. Yu, and Y. Wu, Segregation-induced co-passivation effect of S and Cl on CdTe grain boundaries, Applied Physics Letters 126, 022103 (2025).
  • H. Gao, C. Gong, X. Ma, H. Ye, Y. Zhu, and Y. Wu, Photon-Induced Defects Facilitate Upconversion in Two-Dimensional Hybrid Perovskites with Anti-Stokes Shifts of Up to 431 meV, J. Phys. Chem. C 129, 4632 (2025).
  • X. Jia, Y. Ning, J. Yu, and Y. Wu, Alloying and strain effect on the electron transport, mechanical, and optical properties of Ga2O3 monolayer: A first-principles investigation, Journal of Applied Physics 137, 075103 (2025).
  • L. Liu, Y. Wu, Q. Li, Y. Wei, B. Sun, and J. Yu, Color-tunable emission in Ca3Lu2Ge3O12: Bi3+, Eu3+ phosphor through energy transfer for WLEDs, Journal of Luminescence 280, 121128 (2025).
  • Y. Ning, M. Wang, X. Jia, H. Ye, J. Yu, and Y. Wu, Origin of the Indirect–Direct Band Gap Transition in GaP and Its Alloys, J. Phys. Chem. C 129, 7040 (2025).
  • S. Rahman, M. Wang, H. Ye, and Y. Wu, Structural, electronic, optical, and mechanical properties of potassium-based fluoro-perovskites KXF3 (X = Be, Zn, Sr): A first-principles study, EPL (2025).
  • Y. Wei, Y. Wu, Q. Li, L. Liu, B. Sun, and J. Yu, Tunable emission in Sr9LiY0.667(PO4)7: Eu2+, Mn2+ phosphor via energy transfer for pc-LEDs application, Optical Materials 162, 116850 (2025).
  • Q. Li, Y. Wu, B. Sun, Y. Wei, L. Liu, and J. Yu, Cyan to orange color tunable emitting of Ca2GdHf2Al3O12: Ce3+, Mn2+ phosphors via energy transfer, Optical Materials 155, 115801 (2024).
  • X. Jia, Y. Ning, J. Yu, Y. Wu, Stability and electronic properties of two-dimensional Ga2O3 and (MxGa1-x)2O3 (M = Al, Ga) alloys, Appl Surf Sci, 616 (2023) 156439.
  • B. Sun, Y. Wu, Q. Li, L. Wu, J. Yu, White Light Emission and Energy Transfer in CaHf4(PO4)6: Ce3+, Dy3+, ECS Journal of Solid State Science and Technology, 12 (2023) 036002.
  • L. Wu, Y. Wu, Y. Fan, B. Sun, Q. Li, J. Yu, Photoluminescence Properties and Energy Transfers in the Novel LiYMgWO6: Dy3+, Tm3+, ECS Advances, 1 (2022) 025001.
  • X. Jia, W. Jin, H. Han, J. Yu, Y. Wu, Electronic properties and stability of M2O3 (M = Al, Ga, In) and alloy (MxGa1‐x)2O3 in α and β phases: A theoretical study, Journal of the American Ceramic Society, 105 (2022) 4554-4563.
  • H. Han, X. Jia, C. Ma, Y. Wu, A novel laser scribing method combined with the thermal stress cleaving for the crystalline silicon solar cell separation in mass production, Sol Energ Mat Sol C, 240 (2022) 111714.
  • J. Yu, Y. Fan, L. Wu, B. Sun, Y. Wu, First-Principles Investigation of Electronic Structure and Energy Level Scheme of Phosphors: The Lanthanide-Doped Sr2P2O7, ECS Journal of Solid State Science and Technology, 10 (2021) 056004.
  • W. Jin, G. Chen, X. Duan, C.M. Araujo, X. Jia, Y. Yin, Y. Wu, Absolute surface energies of wurtzite (10-11) surfaces and the instability of the cation-adsorbed surfaces of II–VI semiconductors, Applied Physics Letters, 119 (2021) 201603.
  • Y. Yin, Y. Wu, G. Chen, W.-J. Yin, Double perovskite Ba2BiTaO6 as a promising p-type transparent conductive oxide: A first-principles defect study, Journal of Applied Physics, 127 (2020) 175703.
  • Y. Yin, Y. Wang, G. Chen, Y. Wu, Defect levels in d-electron containing systems: Comparative study of CdTe using LDA and LDA+U, Journal of Semiconductors, 41 (2020) 102701.
  • S. Wang, Y. Wu, Y. Fan, L. Wu, J. Yu, Crystal structure and photoluminescence properties of blue-green-emitting Ca1−xSrxZr4(PO4)6: Eu2+ (0≤x≤1) phosphors, Mater Res Bull, 125 (2020) 110781.
  • J. Yu, M. Zhang, Z. Zhang, S. Wang, Y. Wu, Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1-xO, Rsc Advances, 9 (2019) 8507-8514.
  • Y. Wu, G. Chen, J. Yu, D. Wang, C. Ma, C. Li, S.J. Pennycook, Y. Yan, S.-H. Wei, Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs, Journal of Physical Chemistry Letters, 10 (2019) 7421-7425.
  • H. Niu, G. Chen, Y. Zhu, Y. Wu, H. Ye, Polarization properties of AlN (10-10) and (11-20) non-polar surfaces: maximally localized Wannier functions study, The European Physical Journal Applied Physics, 88 (2019) 10101.
  • C. Ma, W. Jin, X. Ma, H. Han, J. Yu, Y. Wu, Water adsorption behaviors of high index polar surfaces in ZnO, Appl Surf Sci, 498 (2019) 143898.
  • C. Ma, W. Jin, X. Duan, X. Ma, H. Han, Z. Zhang, J. Yu, Y. Wu, From the absolute surface energy to the stabilization mechanism of high index polar surface in wurtzite structure: The case of ZnO, J Alloy Compd, 772 (2019) 482-488.
  • X. Duan, C. Li, L. Fu, Y. Wu, G. Chen, K. Xu, L. Shao, P. Yang, Z. Yu, P. Ding, H. Ma, Y. Li, Y. Du, Structural and optical properties of porous ZnO nanorods synthesized by a simple two-step method, Superlattice Microst, 128 (2019) 30-36.
  • H. Han, Y. Wu, C. Ma, Optimization Design of a Multibusbar Structure: The Using of a Conductive Belt, Int J Photoenergy, 2018 (2018) 1-12.
  • X. Duan, C. Ma, W. Jin, X. Ma, L.a. Guo, S.-H. Wei, J. Yu, Y. Wu, The stabilization mechanism and size effect of nonpolar-to-polar crystallography facet tailored ZnO nano/micro rods via a top-down strategy, Phys Chem Chem Phys, 20 (2018) 18455-18462.
  • Y. Yin, Y. Huang, Y. Wu, G. Chen, W.-J. Yin, S.-H. Wei, X. Gong, Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite, Chemistry of Materials, 29 (2017) 9429-9435.
  • W. Jin, G. Chen, X. Duan, Y. Yin, H. Ye, D. Wang, J. Yu, X. Mei, Y. Wu, Adsorption behavior of formaldehyde on ZnO(101¯0)surface: A first principles study, Appl Surf Sci, 423 (2017) 451-456.
  • X. Duan, G. Chen, P. Gao, W. Jin, X. Ma, Y. Yin, L.a. Guo, H. Ye, Y. Zhu, J. Yu, Y. Wu, Crystallography facet tailoring of carbon doped ZnO nanorods via selective etching, Appl Surf Sci, 406 (2017) 186-191.
  • Y. Yin, G. Chen, H. Ye, X. Duan, Y. Zhu, Y. Wu, A novel anion interstitial defect structure in zinc-blende materials: A first-principles study, EPL (Europhysics Letters), 114 (2016) 36001.
  • Y. Yin, G. Chen, X. Duan, H. Ye, W. Jin, Y. Zhu, Y. Wu, First-principles study on native point defects of cubic cuprite Ag2O, Journal of Applied Physics, 120 (2016) 215707.
  • L. Shao, H. Ye, Y. Wu, D. Yinxiao, P. Ding, F. Zeng, Q. Yuan, Interaction between phosphorene and the surface of a substrate, Mater Res Express, 3 (2016) 025013.
  • C. Li, Y.-Y. Zhang, T.J. Pennycook, Y. Wu, A.R. Lupini, N. Paudel, S.T. Pantelides, Y. Yan, S.J. Pennycook, Column-by-column observation of dislocation motion in CdTe: Dynamic scanning transmission electron microscopy, Applied Physics Letters, 109 (2016) 143107.
  • W.D. Huang, G.D. Chen, Z.L. Yuan, C.H. Yang, H.G. Ye, Y.L. Wu, Ternary mixed crystal effects on interface optical phonon and electron-phonon coupling in zinc-blende GaN/AlxGa1−xN spherical quantum dots, Physica E: Low-dimensional Systems and Nanostructures, 76 (2016) 164-168.
  • X. Duan, G. Chen, C. Li, Y. Yin, W. Jin, L.a. Guo, H. Ye, Y. Zhu, Y. Wu, Tailoring the surface of ZnO nanorods into corrugated nanorods via a selective chemical etch method, Nanotechnology, 27 (2016) 295601.
  • Y. Yan, W.-J. Yin, Y. Wu, T. Shi, N.R. Paudel, C. Li, J. Poplawsky, Z. Wang, J. Moseley, H. Guthrey, H. Moutinho, S.J. Pennycook, M.M. Al-Jassim, Physics of grain boundaries in polycrystalline photovoltaic semiconductors, Journal of Applied Physics, 117 (2015) 112807.
  • Y. Wu, G. Chen, Y. Zhu, W.-J. Yin, Y. Yan, M. Al-Jassim, S.J. Pennycook, LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter, Computational Materials Science, 98 (2015) 18-23.
  • H. Niu, G. Chen, Y. Wu, Y. Zhu, L. Shao, H. Ye, Effect of oxygen vacancy and zinc interstitial on the spontaneous polarization of wurtzite ZnO: maximally localized Wannier functions analysis, The European Physical Journal Applied Physics, 70 (2015) 20101.
  • H. Niu, G. Chen, Y. Wu, H. Ye, Y. Zhu, Spontaneous polarization and piezoelectric properties of AlN nanowires: Maximally localized Wannier functions analysis, EPL (Europhysics Letters), 111 (2015) 67003.
  • X. Duan, G. Chen, L.a. Guo, Y. Zhu, H. Ye, Y. Wu, A template-free CVD route to synthesize hierarchical porous ZnO films, Superlattice Microst, 88 (2015) 501-507.
  • W.-J. Yin, Y. Wu, S.-H. Wei, R. Noufi, M.M. Al-Jassim, Y. Yan, Engineering Grain Boundaries in Cu2ZnSnSe4 for Better Cell Performance: A First-Principle Study, Adv Energy Mater, 4 (2014) 1300712.
  • L. Shao, G. Chen, H. Ye, Y. Wu, H. Niu, Y. Zhu, Theoretical study on electronic properties of MoS2 antidot lattices, Journal of Applied Physics, 116 (2014) 113704.
  • L. Shao, G. Chen, H. Ye, Y. Wu, H. Niu, Y. Zhu, Electronic properties of MoS2 sandwiched between graphene monolayers, EPL (Europhysics Letters), 106 (2014) 47003.
  • L. Shao, G. Chen, H. Ye, H. Niu, Y. Wu, Y. Zhu, B. Ding, Sulfur dioxide molecule sensors based on zigzag graphene nanoribbons with and without Cr dopant, Phys Lett A, 378 (2014) 667-671.
  • H.-B. Niu, G.-D. Chen, Y.-L. Wu, H.-G. Ye, Influence of vacancy on spontaneous polarization of wurtzite AlN： a maximally localized Wannierfunction study, Acta Phys Sin-Ch Ed, 63 (2014) 167701.
  • C. Li, Y. Wu, J. Poplawsky, T.J. Pennycook, N. Paudel, W. Yin, S.J. Haigh, M.P. Oxley, A.R. Lupini, M. Al-Jassim, S.J. Pennycook, Y. Yan, Grain-boundary-enhanced carrier collection in CdTe solar cells, Physical Review Letters, 112 (2014) 156103.
  • W.-J. Yin, Y. Wu, R. Noufi, M. Al-Jassim, Y. Yan, Defect segregation at grain boundary and its impact on photovoltaic performance of CuInSe2, Applied Physics Letters, 102 (2013) 193905.
  • T. Shi, W.-J. Yin, Y. Wu, M. Al-Jassim, Y. Yan, The structure and properties of (aluminum, oxygen) defect complexes in silicon, Journal of Applied Physics, 114 (2013) 063520.
  • L. Shao, G. Chen, H. Ye, Y. Wu, Z. Qiao, Y. Zhu, H. Niu, Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study, The European Physical Journal B, 86 (2013) 54.
  • C. Li, Y. Wu, T.J. Pennycook, A.R. Lupini, D.N. Leonard, W. Yin, N. Paudel, M. Al-Jassim, Y. Yan, S.J. Pennycook, Carrier separation at dislocation pairs in CdTe, Physical Review Letters, 111 (2013) 096403.
  • C. Li, J. Poplawsky, Y. Wu, A.R. Lupini, A. Mouti, D.N. Leonard, N. Paudel, K. Jones, W. Yin, M. Al-Jassim, Y. Yan, S.J. Pennycook, From atomic structure to photovoltaic properties in CdTe solar cells, Ultramicroscopy, 134 (2013) 113-125.
  • Y. Wu, G. Chen, S.-H. Wei, M. Al-Jassim, Y. Yan, Unusual nonlinear strain dependence of valence-band splitting in ZnO, Physical Review B, 86 (2012) 155205.
  • Z.-J. Qiao, G.-D. Chen, H.-G. Ye, Y.-L. Wu, H.-B. Niu, Y.-Z. Zhu, Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study, Chinese Phys B, 21 (2012) 087101.
  • H. Ye, G. Chen, Y. Wu, Structural and Electronic Properties of the Adsorption of Oxygen on AlN (10-10) and (11-20) Surfaces: A First-Principles Study, The Journal of Physical Chemistry C, 115 (2011) 1882-1886.
  • Y. Wu, G. Chen, S.-H. Wei, M.M. Al-Jassim, Y. Yan, Origin of charge separation in III-nitride nanowires under strain, Applied Physics Letters, 99 (2011) 262103.
  • H. Ye, G. Chen, Y. Wu, Y. Zhu, Theoretical study of the stabilization mechanisms of the different stable oxygen incorporated (10-10) surface of III-nitrides, Journal of Applied Physics, 107 (2010) 043529.
  • H. Ye, G. Chen, Y. Wu, Y. Zhu, S.-H. Wei, Stability of a planar-defect structure of the wurtzite AlN(10-10)surface: Density functional study, Physical Review B, 80 (2009) 033301.
  • G. Yan, G. Chen, B. Jiang, Y. Wu, Preparations of porous AlN particles from an aluminum–magnesium alloy melt solution, Mater Lett, 63 (2009) 2205-2207.
  • Y. Wu, G. Chen, H. Ye, Y. Zhu, S.-H. Wei, Origin of the phase transition of AlN, GaN, and ZnO nanowires, Applied Physics Letters, 94 (2009) 253101.
  • Y. Guo-Jun, C. Guang-De, W. Ye-Long, Nanoporous AlN particle production from a solid-state metathesis reaction, Chinese Phys B, 18 (2009) 2925-2927.
  • H. Ye, G. Chen, Y. Wu, Y. Zhu, S.-H. Wei, Relaxation models of the (110) zinc-blende III-V semiconductor surfaces: Density functional study, Physical Review B, 78 (2008) 193308.
  • Y. Wu, G. Chen, H. Ye, Y. Zhu, S.-H. Wei, Structural and electronic properties of [0001] AlN nanowires: A first-principles study, Journal of Applied Physics, 104 (2008) 084313.
  • Y. Guo-Jun, C. Guang-De, W. Ye-Long, Y. Jian-Qing, Second-harmonic power generated in the absorbing and birefringent nonlinear medium, Acta Phys Sin-Ch Ed, 57 (2008) 265-270.