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CuTe2Cl Monolayer: An Unexplored 2D Hybrid Structure with the Coexistence of Remarkable Charge Separation and Visible Light Absorption
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2019-12-10 , DOI: 10.1002/pssr.201900554 Yungang Zhou 1 , Junjie He 2
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2019-12-10 , DOI: 10.1002/pssr.201900554 Yungang Zhou 1 , Junjie He 2
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2D crystals with the coexistence of remarkable charge separation and visible light absorption are interesting for photovoltaic applications. Herein, a new 2D hybrid structure, namely, CuTe2Cl monolayer, with the coexistence of remarkable charge separation and visible light absorption, is determined. It is found that it is feasible to extract the CuTe2Cl monolayer from its bulk counterpart. The CuTe2Cl monolayer is viewed as a combination of the gyroidal CuCl and Te2 chains. The CuTe2Cl monolayer is dynamically and thermally stable. Interestingly, the charge distribution of the valence band maximum (VBM) locates mainly in the region of the CuCl chain, whereas the charge distribution of the conduction band minimum (CBM) locates mainly in the region of the Te2 chain, which implies a capability of remarkable charge separation in the CuTe2Cl monolayer. Moreover, it is also observed that the CuTe2Cl monolayer can exhibit strong absorption in the visible light region. Feasible obtainment, a stable structure, remarkable charge separation, and visible light absorption render the CuTe2Cl monolayer a promising 2D structure for photovoltaic applications.
中文翻译：
CuTe2Cl单层：具有显着的电荷分离和可见光吸收并存的未探索的二维混合结构。
具有显着电荷分离和可见光吸收并存的2D晶体对于光伏应用很有趣。在此，确定了具有显着的电荷分离和可见光吸收的并存的新的2D杂化结构，即CuTe 2 Cl单层。发现从其本体对应物提取CuTe 2 Cl单层是可行的。CuTe 2 Cl单层被视为螺旋状CuCl和Te 2链的组合。CuTe 2Cl单层是动态和热稳定的。有趣的是，价带最大值（VBM）的电荷分布主要位于CuCl链的区域，而导带最小值（CBM）的电荷分布主要位于Te 2链的区域，这意味着有能力CuTe 2 Cl单层中明显的电荷分离。此外，还观察到CuTe 2 Cl单层可以在可见光区域表现出强吸收。可行的获得，稳定的结构，显着的电荷分离和可见光吸收使CuTe 2 Cl单层成为光伏应用中有希望的2D结构。
更新日期：2019-12-10
中文翻译：
CuTe2Cl单层：具有显着的电荷分离和可见光吸收并存的未探索的二维混合结构。
具有显着电荷分离和可见光吸收并存的2D晶体对于光伏应用很有趣。在此，确定了具有显着的电荷分离和可见光吸收的并存的新的2D杂化结构，即CuTe 2 Cl单层。发现从其本体对应物提取CuTe 2 Cl单层是可行的。CuTe 2 Cl单层被视为螺旋状CuCl和Te 2链的组合。CuTe 2Cl单层是动态和热稳定的。有趣的是，价带最大值（VBM）的电荷分布主要位于CuCl链的区域，而导带最小值（CBM）的电荷分布主要位于Te 2链的区域，这意味着有能力CuTe 2 Cl单层中明显的电荷分离。此外，还观察到CuTe 2 Cl单层可以在可见光区域表现出强吸收。可行的获得，稳定的结构，显着的电荷分离和可见光吸收使CuTe 2 Cl单层成为光伏应用中有希望的2D结构。
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