Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS<sub>3</sub>(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study

<div>Absorption <svg height="11.5564pt" id="M115" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 23.0393 11.5564" width="23.0393pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M405 650H141L135 622C222 616 230 610 215 535L133 116C118 41 113 33 29 28L23 0H289L295 28C209 33 205 40 219 116L298 535C312 609 317 616 399 622L405 650Z"></path></g><g transform="matrix(.013,0,0,-0.013,5.567,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.065,0)"><path d="M615 290C615 392 563 448 529 448C511 448 491 441 484 434L483 425C518 400 546 349 546 273C546 158 504 46 417 46C381 46 356 77 356 142C356 184 380 293 392 334L387 340L307 323C305 288 296 228 287 188C265 94 221 52 180 52C144 52 112 89 112 171C112 278 164 372 241 430L226 454C106 394 23 288 23 155C23 40 79 -12 139 -12C184 -12 245 32 285 85C292 31 322 -12 376 -12C423 -12 470 18 501 45C570 104 615 184 615 290Z"></path></g><g transform="matrix(.013,0,0,-0.013,18.36,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path></g></svg> spectra of (a) GeScS<sub>3</sub>, (b) GeFeS<sub>3</sub>, and (c) GeZnS<sub>3</sub>.</div>

International Journal of Energy Research

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Figure 15

Figure 15: Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS<sub>3</sub>(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study 

Figure 15 | Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS3(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study 