To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not dopable at all, while many others exhibit strong preference toward allowing either p- or n-type doping, but not both. In this work, we develop a model description of semiconductor dopability and formulate design principles in terms of governing materials properties. Our approach, which builds upon the semiconductor defect theory applied to a suitably devised (tight-binding) model system, reveals analytic relationships between intrinsic materials properties and the semiconductor dopability, and elucidates the role and the insufficiency of previously suggested descriptors such as the absolute band edge positions. We validate our model against a number of classic binary semiconductors and discuss its extension to more complex chemistries and the utility in large-scale material searches.
Chiral Antiferromagnetism from Momentum-Space Resonance in a 2D Semiconductor
Okinawa Institute of Science and Technology Graduate University（冲绳科学技术大学院大学）；Institute for Solid State Physics, University of Tokyo（东京大学固体物理研究所）；Research Institute for Synchrotron Radiation Science (HiSOR), Hiroshima University（广岛大学同步辐射科学研究机构）；Japan Synchrotron Radiation Research Institute（日本同步辐射研究机构）；Clarendon Laboratory, University of Oxford（牛津大学克拉伦登实验室）；Department of Physics, Faculty of Science, Hokkaido University（北海道大学理学部物理学科）；Department of Applied Chemistry, Faculty of Science Division 1, Tokyo University of Science（东京理科大学第一理学部应用化学科）
Bi-S network origin of cation-disorder stability and dispersive band edges in AgBiS2
Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences（中国科学院宁波材料技术与工程研究所）；The Hong Kong University of Science and Technology (Guangzhou)（香港科技大学（广州））；Eastern Institute of Technology（东方理工大学）；Beijing Computational Science Research Center（北京计算科学研究中心）
Self-assembly and Electronic Properties of Graphyne and Graphdiyne Molecular Wires on Metallic Surfaces
Instituto de Física, Universidade Federal de Uberlândia（联邦乌贝兰迪亚大学物理研究所）；Instituto Federal de Educação, Ciência e Tecnologia do Triângulo Mineiro（米纳斯吉拉斯三角区联邦教育、科学与技术学院）；School of Engineering and Physical Sciences, Keele University（基尔大学工程与物理科学学院）
