之字形的
铋
材料科学
异质结
锑
电子能带结构
凝聚态物理
带隙
电子
直接和间接带隙
电子结构
应变工程
拉伤
半金属
光电子学
密度泛函理论
态密度
化学
计算化学
物理
冶金
量子力学
数学
几何学
作者
Feng Tian,Dengkui Wang,Fengxue Tan,Xuan Fang,Weijie Li,Haozhi Wang,Dongbo Wang,Hongbin Zhao,Dan Fang,Zhipeng Wei,Xiaohua Wang,Xiang Ma,Jinhua Li
标识
DOI:10.1002/pssr.202100148
摘要
2D material structures have drawn much attention because of the unique characteristics of carriers confined in 2D planes. Various structures have been fabricated for high‐performance optoelectronic devices. Herein, via first principles, lateral heterostructures (LHSs) based on antimony (Sb) and bismuth (Bi) are predicted and band structures affected under strain are calculated. For Sb/Bi LHSs, zigzag and armchair atomic configurations are considered. By altering the number of atoms on two sides of the heterostructures, the Sb/Bi LHSs exhibit narrow bandgaps. Moreover, external compressive and tensile strains induce transitions from indirect to direct band structures and further compress the bandgap energy into the midinfrared range. Partial density‐of‐states analysis indicates that, under the applied strains, the valence band mainly comprises Bi 6 p states and Sb 5 p states. In addition, charge density distributions indicate that electrons are localized at Bi atoms, whereas holes are localized at Sb atoms, thus exhibiting spatial separation of carriers. A narrow‐bandgap material in which the band structure and electronic structure characteristics have great potential for infrared optoelectronic applications is proposed herein.
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