%0 Journal Article %1 PhysRevMaterials.8.025001 %A Dey, Urmimala %A van den Brink, Jeroen %A Ray, Rajyavardhan %D 2024 %I American Physical Society %J Phys. Rev. Mater. %K a %N 2 %P 025001 %R 10.1103/PhysRevMaterials.8.025001 %T Correlation between electronic polarization and shift current in cubic and hexagonal semiconductors LiZnX (X = P, As, Sb) %U https://link.aps.org/doi/10.1103/PhysRevMaterials.8.025001 %V 8 %X The rectified bulk photovoltaic effect (BPVE) in noncentrosymmetric semiconductors, also called shift current, is considered promising for optoelectronic devices, terahertz emission, and possibly solar energy harvesting. A clear understanding of the shift current mechanism and search for materials with large shift current is, therefore, of immense interest. ABC semiconductors LiZnX (X=N, P, As, and Sb) can be stabilized in cubic as well as hexagonal morphologies lacking inversion symmetry—an ideal platform to investigate the significant contributing factors to shift current, such as the role of structure and chemical species. Using density-functional calculations properly accounting for the electronic bandgaps, the shift current conductivities in LiZnX (X=P, As, Sb) are found to be approximately an order of magnitude larger than the well-known counterparts and peak close to the maximum solar radiation intensity. Notably, hexagonal LiZnSb shows a peak shift current conductivity of about −75μA/V2 and Glass coefficient of about −20×10−8 cm/V, comparable to the highest predicted values in literature. Our comparative analysis reveals a quantitative relationship between the shift current response and the electronic polarization. These findings not only posit Li-Zn-based ABC semiconductors as viable material candidates for potential applications but also elucidates key aspects of the structure-BPVE relationship.

@article{PhysRevMaterials.8.025001, abstract = {The rectified bulk photovoltaic effect (BPVE) in noncentrosymmetric semiconductors, also called shift current, is considered promising for optoelectronic devices, terahertz emission, and possibly solar energy harvesting. A clear understanding of the shift current mechanism and search for materials with large shift current is, therefore, of immense interest. ABC semiconductors LiZnX (X=N, P, As, and Sb) can be stabilized in cubic as well as hexagonal morphologies lacking inversion symmetry—an ideal platform to investigate the significant contributing factors to shift current, such as the role of structure and chemical species. Using density-functional calculations properly accounting for the electronic bandgaps, the shift current conductivities in LiZnX (X=P, As, Sb) are found to be approximately an order of magnitude larger than the well-known counterparts and peak close to the maximum solar radiation intensity. Notably, hexagonal LiZnSb shows a peak shift current conductivity of about −75μA/V2 and Glass coefficient of about −20×10−8 cm/V, comparable to the highest predicted values in literature. Our comparative analysis reveals a quantitative relationship between the shift current response and the electronic polarization. These findings not only posit Li-Zn-based ABC semiconductors as viable material candidates for potential applications but also elucidates key aspects of the structure-BPVE relationship.}, added-at = {2024-03-15T17:34:36.000+0100}, author = {Dey, Urmimala and van den Brink, Jeroen and Ray, Rajyavardhan}, biburl = {https://www.bibsonomy.org/bibtex/2714f3c04caa280f0397928b5bd7f5e61/ctqmat}, day = 15, doi = {10.1103/PhysRevMaterials.8.025001}, interhash = {3778b29236193d246ebd63d597367618}, intrahash = {714f3c04caa280f0397928b5bd7f5e61}, journal = {Phys. Rev. Mater.}, keywords = {a}, month = {02}, number = 2, numpages = {9}, pages = 025001, publisher = {American Physical Society}, timestamp = {2024-03-15T17:34:36.000+0100}, title = {Correlation between electronic polarization and shift current in cubic and hexagonal semiconductors LiZnX (X = P, As, Sb)}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.025001}, volume = 8, year = 2024 }