| First-Principles Study of Intrinsic Point Defects of Monolayer GeS |
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| 作者姓名： | 邱晨 曹茹月 张才鑫 张陈 郭丹 沈涛 刘竹友 胡玉莹 王飞 邓惠雄 |
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| 作者单位： | International Laboratory for Quantum Functional Materials of Henan;State Key Laboratory of Superlattices and Microstructures;Center of Materials Science and Optoelectronics Engineering |
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| 基金项目： | Supported by the National Natural Science Foundation of China(Grant Nos.61922077,11804333,11704114,11874347,61121491,61427901,11634003,and U1930402);the National Key Research and Development Program of China(Grant Nos.2016YFB0700700 and 2018YFB2200100);the Science Challenge Project(Grant No.TZ2016003);the Youth Innovation Promotion Association of Chinese Academy of Sciences(Grant No.2017154). |
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| 摘 要： | The properties of six kinds of intrinsic point defects in monolayer GeS are systematically investigated using the“transfer to real state”model,based on density functional theory.We find that Ge vacancy is the dominant intrinsic acceptor defect,due to its shallow acceptor transition energy level and lowest formation energy,which is primarily responsible for the intrinsic p-type conductivity of monolayer GeS,and effectively explains the native p-type conductivity of GeS observed in experiment.The shallow acceptor transition level derives from the local structural distortion induced by Coulomb repulsion between the charged vacancy center and its surrounding anions.Furthermore,with respect to growth conditions,Ge vacancies will be compensated by fewer n-type intrinsic defects under Ge-poor growth conditions.Our results have established the physical origin of the intrinsic p-type conductivity in monolayer GeS,as well as expanding the understanding of defect properties in lowdimensional semiconductor materials.
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| 关 键 词： | VACANCY CONDUCTIVITY DEFECT |
First-Principles Study of Intrinsic Point Defects of Monolayer GeS |
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| Chen Qiu,Ruyue Cao,Cai-Xin Zhang,Chen Zhang,Dan Guo,Tao Shen,Zhu-You Liu,Yu-Ying Hu,Fei Wang,and Hui-Xiong Deng.First-Principles Study of Intrinsic Point Defects of Monolayer GeS[J].Chinese Physics Letters,2021(2):57-61. |
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| Authors: | Chen Qiu Ruyue Cao Cai-Xin Zhang Chen Zhang Dan Guo Tao Shen Zhu-You Liu Yu-Ying Hu Fei Wang and Hui-Xiong Deng |
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| Affiliation: | (International Laboratory for Quantum Functional Materials of Henan,School of Physics and Microelectronics,Zhengzhou University,Zhengzhou 450001,China;State Key Laboratory of Superlattices and Microstructures,Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China;Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China) |
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| Abstract: | The properties of six kinds of intrinsic point defects in monolayer GeS are systematically investigated using the "transfer to real state" model,based on density functional theory.We find that Ge vacancy is the dominant intrinsic acceptor defect,due to its shallow acceptor transition energy level and lowest formation energy,which is primarily responsible for the intrinsic p-type conductivity of monolayer GeS,and effectively explains the native p-type conductivity of GeS observed in experiment.The shallow acceptor transition level derives from the local structural distortion induced by Coulomb repulsion between the charged vacancy center and its surrounding anions.Furthermore,with respect to growth conditions,Ge vacancies will be compensated by fewer n-type intrinsic defects under Ge-poor growth conditions.Our results have established the physical origin of the intrinsic p-type conductivity in monolayer GeS,as well as expanding the understanding of defect properties in lowdimensional semiconductor materials. |
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