Publications Papers (2015-2020) Papers (2004-2014) Book Chapter Patents




           


Peer-Reviewed Journal Articles & Manuscript Preprints — (2015 - Present)
65.Hexin Bai, Peng Chu, Jeng-Yuan Tsai, Nathan Wilson, Xiaofeng Qian, Qimin Yan, and Haibin Ling. Graph Neural Network for Hamiltonian-Based Material Property Prediction. arXiv Preprint, arXiv:2005.13352 (2020).
64.Daniel Rhodes, Noah F. Yuan, Younghun Jung, Abhinandan Antony, Hua Wang, Bumho Kim, Yu-che Chiu, Takashi Taniguchi, Kenji Watanabe, Katayun Barmak, Luis Balicas, Cory R. Dean, Xiaofeng Qian, Liang Fu, Abhay N. Pasupathy, and James Hone. Enhanced Superconductivity in Monolayer Td-MoTe2 with Tilted Ising Spin Texture. arXiv Preprint, arXiv:1905.06508 (2019).
63.Aikaterini Flessa Savvidou, Judith K. Clark, Hua Wang, Kaya Wei, Eun Sang Choi, Shirin Mozaffari, Xiaofeng Qian, Michael Shatruk, and Luis Balicas. Complex Dirac-like Electronic Structure in Atomic Site-Ordered Rh3In3.4Ge3.6. Chemistry of Materials 33, 1218–1227 (2021).
62.Diana Al Husseini, Yashaswini Karanth, Junchao Zhou, Daniel Willhelm, Xiaofeng Qian, Ricardo Gutierrez-Osuna, Gerard L. Coté, Pao Tai Lin, Svetlana A. Sukhishvili. Surface Functionalization Utilizing Mesoporous Silica Nanoparticles for Enhanced Evanescent-Field Mid-Infrared Waveguide Gas Sensing. Coatings 11, 118 (2021).
61.Hua Wang and Xiaofeng Qian. Electrically and magnetically switchable nonlinear photocurrent in РТ-symmetric magnetic topological quantum materials. npj Computational Materials 6, 199 (2020).
60.Jia Liang, Qiyi Fang, Hua Wang, Rui Xu, Shuai Jia, Yuxuan Guan, Qing Ai, Guanhui Gao, Hua Guo, Kaijun Shen, Xiewen Wen, Tanguy Terlier, Gary P. Wiederrecht, Xiaofeng Qian, Hanyu Zhu, and Jun Lou. Perovskite‐Derivative Valleytronics. Advanced Materials 32, 2004111 (2020).

Texas A&M News: Rice and Texas A&M research collaboration uncovers new material for valleytronics applications

59.Diana Al Husseini, Junchao Zhou, Daniel Willhelm, Trevor Hastings, Gregory S. Day, Hong-Cai Zhou, Gerard L. Cote, Xiaofeng Qian, Ricardo Gutierrez-Osuna, Pao Tai Lin, and Svetlana A. Sukhishvili. All-nanoparticle layer-by-layer coatings for Mid-IR on-chip gas sensing. Chemical Communications 56, 14283-14286 (2020).
58.Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, and Francesca Tavazza. The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design. npj Computational Materials 6, 173 (2020).
57. Diane G. Sellers, Erick J. Braham, Ruben Villarreal, Baiyu Zhang, Abhishek Parija, Timothy D. Brown, Theodore E. G. Alivio, Heidi Clarke, Luis R. De Jesus, Lucia Zuin, David Prendergast, Xiaofeng Qian, Raymundo Arroyave, Patrick J. Shamberger, and Sarbajit Banerjee. Atomic Hourglass and Thermometer Based on Diffusion of a Mobile Dopant in VO2. Journal of the American Chemical Society 142, 15513–15526 (2020).

Texas A&M News: Chameleon-like material spiked with boron comes closer to mimicking brain cells

56.Kunyan Zhang, Yunfan Guo, Qingqing Ji, Ang-Yu Lu, Cong Su, Hua Wang, Alexander A. Puretzky, David B. Geohegan, Xiaofeng Qian, Shiang Fang, Efthimios Kaxiras, Jing Kong, and Shengxi Huang. Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe. Journal of the American Chemical Society 142, 17499–17507 (2020).
55. Hua Wang, Jingshan Qi, and Xiaofeng Qian. Electrically tunable high Curie temperature two-dimensional ferromagnetism in van der Waals layered crystals. Applied Physics Letters 117, 083102 (2020).

54.Ziye Zhu, Baiyu Zhang, Xiaofang Chen, Xiaofeng Qian, and Jingshan Qi. Electric Field Control of Molecular Magnetic State by Two Dimensional Ferroelectric Heterostructure Engineering. Applied Physics Letters 117, 082902 (2020).
53.Jun Xiao, Ying Wang, Hua Wang, C. D. Pemmaraju, Siqi Wang, Philipp Muscher, Edbert J. Sie, Clara M. Nyby, Thomas P. Devereaux, Xiaofeng Qian, Xiang Zhang, and Aaron M. Lindenberg. Berry curvature memory through electrically driven stacking transitions. Nature Physics 16, 1028-1034 (2020).

Stanford News: Stanford-led team shows how to store data using 2D materials instead of silicon chips
Phys.org News: Team shows how to store data using 2-D materials instead of silicon chips

52. Abhishek Pandey, Ping Miao, M. Klemm, H. He, H. Wang, Xiaofeng Qian, J. W. Lynn, and M. C. Aronson. Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti4MnBi2. Phys. Rev. B 102, 014406 (2020).
51. Mohammad Taghinejad, Zihao Xu, Hua Wang, Hossein Taghinejad, Kyu-Tae Lee, Sean P. Rodrigues, Ali Adibi, Xiaofeng Qian, Tianquan Lian, and Wenshan Cai. Photocarrier-Induced Active Control of Second-Order Optical Nonlinearity in Monolayer MoS2. Small 16, 1906347 (2020).
50.Hua Wang and Xiaofeng Qian. Ferroelectric nonlinear anomalous Hall effect in few-layer WTe2. npj Computational Materials 5, 119 (2019).

49. Hua Wang and Xiaofeng Qian. Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials. Science Advances 5, eaav9743 (2019).

48.Yong-Jie Hu, Ge Zhao, Baiyu Zhang, Chaoming Yang, Mingfei Zhang, Zi-Kui Liu, Xiaofeng Qian, and Liang Qi. Local electronic descriptors for solute-defect interactions in bcc refractory metals. Nature Communications 10, 4484 (2019).
47. Liping Guo, Baiyu Zhang, Smriti Ranjit, Jacob Wall, Swapnil Saurav, Adam J. Hauser, Guozhong Xing, Lin Li, Xiaofeng Qian, and Feng Yan. Interface Engineering via Sputtered Oxygenated CdS:O Window Layer for Highly Efficient Sb2Se3 Thin Film Solar Cells with Efficiency above 7%. Solar RRL 3, 1900225 (2019).

46.Leigang Li, Jianli Cheng, Hua Wang, Jijie Huang, Xingyao Gao, Xuejing Wang, Shikhar Misra, Bruce Zhang, Jie Jian, Aiping Chen, Ping Lu, Xiaofeng Qian, Kesong Yang, and Haiyan Wang. Interfacial Engineering Enabled Novel Bi-Based Layered Oxide Supercells with Modulated Microstructures and Tunable Physical Properties. Crystal Growth & Design 19, 7088-7095 (2019).
45.Liping Guo, Baiyu Zhang, Shan Li, Lin Li, Guozhong Xing, Qian Zhang, Xiaofeng Qian, and Feng Yan. Interfacial Engineering of Oxygenated Chemical Bath Deposited CdS Window Layer for Highly Efficient Sb2Se3 Thin Film Solar Cells. Materials Today Physics 10, 100125 (2019).
44.Fenglei Shi, Jing He, Baiyu Zhang, Jiaheng Peng, Yanling Ma, Wenlong Chen, Fan Li, Yong Qin, Yang Liu, Wen Shang, Peng Tao, Chengyi Song, Tao Deng, Xiaofeng Qian, Jian Ye, and Jianbo Wu. Plasmonic-Enhanced Oxygen Reduction Reaction of Silver/Graphene Electrocatalysts. Nano Letters 19, 1371-1378 (2019).

43.Liping Guo, Corey Grice, Baiyu Zhang, Scott Xing, Lin Li, Xiaofeng Qian, and Feng Yan. Improved stability and efficiency of CdSe/Sb2Se3 thin-film solar cells. Solar Energy 188, 586-592 (2019).
42.Liping Guo, Baiyu Zhang, Shan Li, Qian Zhang, Michael Buettner, Lin Li, Xiaofeng Qian, and Feng Yan. Scalable and efficient Sb2S3 thin-film solar cells fabricated by close space sublimation. APL Materials 7, 041105 (2019).

41.Daniel Rossi, Hua Wang, Yitong Dong, Tian Qiao, Xiaofeng Qian, and Dong Hee Son. Light-Induced Activation of Forbidden Exciton Transition in Strongly Confined Perovskite Quantum Dots. ACS Nano 12, 12436–12443 (2018).

40. Liping Guo, Baiyu Zhang, Ying Qin, Dawen Li, Lin Li, Xiaofeng Qian, and Feng Yan. Tunable Quasi‐One‐Dimensional Ribbon Enhanced Light Absorption in Sb2Se3 Thin‐film Solar Cells Grown by Close‐Space Sublimation. Solar RRL 2, 1800128 (2018).

39. Jingshan Qi, Hua Wang, Xiaofang Chen, and Xiaofeng Qian. Two-dimensional multiferroic semiconductors with coexisting ferroelectricity and ferromagnetism. Applied Physics Letters 113, 043102 (2018).

38. Jiangjing Wang, Ider Ronneberger, Ling Zhou, Lu Lu, Volker L Deringer, Baiyu Zhang, Lin Tian, Hongchu Du, Chunlin Jia, Xiaofeng Qian, Matthias Wuttig, Ricardo Mazzarello, and Wei Zhang. Unconventional two-dimensional germanium dichalcogenides. Nanoscale 10, 7363-7368 (2018).
37. Qihang Zhang, Zhongkai Liu, Yan Sun, Haifeng Yang, Juan Jiang, Sung‐Kwan Mo, Zahid Hussain, Xiaofeng Qian, Liang Fu, Shuhua Yao, Minghui Lu, Claudia Felser, Binghai Yan, Yulin Chen, and Lexian Yang. Lifshitz Transitions Induced by Temperature and Surface Doping in Type‐II Weyl Semimetal Candidate Td‐WTe2. Physica Status Solidi (RRL)-Rapid Research Letters 11, 1700209 (2017).
36. Hua Wang and Xiaofeng Qian. Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics. Nano Letters 17, 5027-5034 (2017).
35. Hua Wang and Xiaofeng Qian. Two-dimensional multiferroics in monolayer group IV monochalcogenides. 2D Materials 4, 015042 (2017).
34. Hyun Deog Yoo, Yanliang Liang, Hui Dong, Junhao Lin, Hua Wang, Yisheng Liu, Lu Ma, Tianpin Wu, Yifei Li, Qiang Ru, Yan Jing, Qinyou An, Wu Zhou, Jinghua Guo, Jun Lu, Sokrates T. Pantelides, Xiaofeng Qian, and Yan Yao. Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries. Nature Communications 8, 339 (2017).
33. Junwei Liu, Hua Wang, Chen Fang, Liang Fu, and Xiaofeng Qian. van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides. Nano Letters 17, 467-475 (2017).
32. Jingshan Qi, Xiao Li, and Xiaofeng Qian. Electrically controlled band gap and topological phase transition in two-dimensional multilayer germanane. Applied Physics Letters 108, 253107 (2016).


31.Hong Li, Alex W. Contryman, Xiaofeng Qian, Sina Moeini Ardakani, Yongji Gong, Xingli Wang, Jeffery M. Weisse, Chi Hwan Lee, Jiheng Zhao, Pulickel M. Ajayan, Ju Li, Hari C. Manoharan, and Xiaolin Zheng. Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide. Nature Communications 6, 7381 (2015).
30.Junwei Liu, Xiaofeng Qian, and Liang Fu. Crystal Field Effect Induced Topological Crystalline Insulators In Monolayer IV–VI Semiconductors. Nano Letters 15, 2657–2661 (2015).
29. Xiaofeng Qian, Paolo Umari, and Nicola Marzari. First-principles investigation of organic photovoltaic materials C60, C70, [C60]PCBM, and bis-[C60]PCBM using a many-body G0W0-Lanczos approach. Phys. Rev. B 91, 245105 (2015).
28. Xiaofeng Qian, Yangyang Wang, Wenbin Li, Jing Lu, and Ju Li. Modelling of stacked 2D materials and devices. 2D Materials 2, 032003 (2015).





Peer-Reviewed Journal Articles — (2004-2014)
27. Zhengqing Liu, Zongyou Yin, Casandra Cox, Michel Bosman, Xiaofeng Qian, Na Li, Hongyang Zhao, Yaping Du, Ju Li, and Daniel G Nocera. Room temperature stable COx-free H2 production from methanol with magnesium oxide nanophotocatalysts. Science Advances 2, e1501425 (2016).
26.Yunwei Mao, Ju Li, Yu-Chieh Lo, Xiaofeng Qian, and Evan Ma. Stress-driven crystallization via shear-diffusion transformations in a metallic glass at very low temperatures. Phys. Rev. B 91, 214103 (2015).
25. Xiaofeng Qian, Mitsumoto Kawai, Hajime Goto, and Ju Li. Effect of twin boundaries and structural polytypes on electron transport in GaAs. Computational Materials Science 108, 258–263 (2015).
24.Akihiro Kushima, Xiaofeng Qian, Peng Zhao, Sulin Zhang, and Ju Li. Ripplocations in van der Waals Layers. Nano Letters 15, 1302-1308 (2015).
23.Xiaofeng Qian, Liang Fu, and Ju Li. Topological Crystalline Insulator Nanomembrane with Strain-Tunable Band Gap. Nano Research 8, 967-979 (2015).
22.Xiaofeng Qian, Junwei Liu, Liang Fu, and Ju Li. Quantum spin Hall effect in two-dimensional transition metal dichalcogenides. Science 346, 1344-1347 (2014).
21.Wenbin Li, Xiaofeng Qian, and Ju Li. Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals. J. Phys.: Condens. Matter 26, 455801 (2014).
20.Menghao Wu, Xiaofeng Qian, and Ju Li. Tunable Exciton Funnel Using Moiré Superlattice in Twisted van der Waals Bilayer. Nano Letters 14, 5350-5357 (2014).
19.Junjie Niu, Akihiro Kushima, Xiaofeng Qian, Liang Qi, Kai Xiang, Yet-Ming Chiang, and Ju Li. In Situ Observation of Random Solid Solution Zone in LiFePO4 Electrode. Nano Letters 14, 4005-4010 (2014).
18.Pavan Nukala, Rahul Agarwal, Xiaofeng Qian, Moon Hyung Jang, Sajal Dhara, Karthik Kumar, A. T. Charlie Johnson, Ju Li, and Ritesh Agarwal. Direct Observation of Metal–Insulator Transition in Single-Crystalline Germanium Telluride Nanowire Memory Devices Prior to Amorphization. Nano Letters 14, 2201-2209 (2014).
17.Jingshan Qi, Xiao Li, Xiaofeng Qian, and Ji Feng. Bandgap engineering of rippled MoS2 monolayer under external electric field. Appl. Phys. Lett. 102, 173112 (2013).
16.Jian Yu Huang, Yu-Chieh Lo, Junjie Niu, Akihiro Kushima, Xiaofeng Qian, Li Zhong, Scott X. Mao, and Ju Li. Nanowire liquid pumps. Nature Nanotechnology 8, 277-281 (2013).
15.Ji Feng, Xiaofeng Qian, Cheng-Wei Huang, and Ju Li. Strain-engineered artificial atom as a broad-spectrum solar energy funnel. Nature Photonics 6, 866-872 (2012). Highlighted by the News and Views of Nature Photonics 6, 804 (2012).

14.Ji Feng, Wenbin Li, Xiaofeng Qian, Jingshan Qi, Liang Qi, and Ju Li. Patterning of graphene. Nanoscale 4, 4883-4899 (2012). (Invited Review)
13.Jingshan Qi, Xiaofeng Qian, Liang Qi, Ji Feng, Daning Shi, and Ju Li. Strain-engineering of band gaps in piezoelectric boron nitride nanoribbons. Nano Letters 12, 1224-1228 (2012).
12.Xiaofeng Qian, Paolo Umari, and Nicola Marzari. Photoelectron properties of DNA and RNA bases from many-body perturbation theory. Phys. Rev. B 84, 075103 (2011).
11.Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, and Stefano Baroni. Accelerating GW calculations with optimal polarizability basis. Phys. Status Solidi B 248, 527-536 (2011).
10.Yang Liu, He Zheng, Xiao-Hua Liu, Shan Huang, Ting Zhu, Jiangwei Wang, Akihiro Kushima, Nicholas S. Hudak, Xu Huang, Sulin Zhang, Scott X. Mao, Xiaofeng Qian, Ju Li, and Jian Yu Huang. Lithiation-induced embrittlement of multiwalled carbon nanotubes. ACS Nano 5, 7245-7253 (2011).
9.Ju Li, Akihiro Kushima, Jacob Eapen, Xi Lin, Xiaofeng Qian, John C. Mauro, Phong Diep, and Sidney Yip. Computing the viscosity of supercooled liquids: Markov network model. PLoS ONE 6, e17909 (2011).
8.Xiaofeng Qian, Ju Li, and Sidney Yip. Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set. Phys. Rev. B 82, 195442 (2010).
7.Akihiro Kushima, Xi Lin, Ju Li, Xiaofeng Qian, Jacob Eapen, John C. Mauro, Phong Diep, and Sidney Yip. Computing the viscosity of supercooled liquids. II. Silica and strong-fragile crossover behavior. J. Chem. Phys. 131, 164505 (2009).
6.Akihiro Kushima, Xi Lin, Ju Li, Jacob Eapen, John C. Mauro, Xiaofeng Qian, Phong Diep, and Sidney Yip. Computing the viscosity of supercooled liquids. J. Chem. Phys. 130, 224504 (2009).
5.Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho, and Sidney Yip. Quasiatomic orbitals for ab initio tight-binding analysis. Phys. Rev. B 78, 245112 (2008).
4.Liang Qi, Xiaofeng Qian, and Ju Li. Near neutrality of an oxygen molecule adsorbed on a Pt(111) surface. Phys. Rev. Lett. 101, 146101 (2008).
3.Tzu-Liang Chan, Yong-Xin Yao, Cai-Zhuang Wang, Wen-Cai Lu, Ju Li, Xiaofeng Qian, Sidney Yip, and Kai-Ming Ho. Highly localized quasiatomic minimal basis orbitals for mo from ab initio calculations. Phys. Rev. B 76, 205119 (2007).
2.Xiaofeng Qian, Ju Li, Xi Lin, and Sidney Yip. Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction. Phys. Rev. B 73, 035408 (2006).
1.Jinpeng Chang, Ting Zhu, Ju Li, Xi Lin, Xiaofeng Qian, and Sidney Yip. Multiscale modeling of defect nucleation and reaction: from bulk to nanostructures. Solid Mechanics and its Applications 115, 223-233 (2004).





Book Chapters
1.Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, and Stefano Baroni. Accelerating GW calculations with optimal polarizability basis. Chapter 4, pp. 61-78 in Advanced Calculations for Defects in Materials: Electronic Structure Methods, A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello, and C. G. Van de Walle, Eds., ISBN: 9783527410248 (Wiley-VCH, 2011).





Patents
1. Ju Li, Xiaofeng Qian, and Ji Feng. Strain-engineered bandgaps. US Patent 9595624B2 (Publication: March 14, 2017).
2. Ju Li, Xiaofeng Qian, and Menghao Wu. Engineered band gaps. US Patent 9484489B2 (Publication: November 1, 2016).