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>Refractivity <svg height="11.5564pt" id="M107" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 24.0049 11.5564" width="24.0049pt" 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="M495 86L479 114C446 82 419 66 409 66C401 66 401 72 406 97C420 166 436 231 453 297C489 435 454 448 428 448C406 448 384 439 354 422C305 394 222 327 161 247H159L183 345C200 415 194 448 173 448C143 448 82 410 23 351L38 325C64 349 95 371 105 371C111 371 116 365 109 336L25 -4L31 -12C50 -4 77 3 107 9C119 69 132 122 145 168C197 254 321 381 370 381C387 381 393 374 378 305L329 95C309 17 320 -12 345 -12C372 -12 430 19 495 86Z"></path></g><g transform="matrix(.013,0,0,-0.013,6.526,0)"><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,-0.013,11.024,0)"><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,-0.013,19.32,0)"><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 13

Figure 13: 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 13 | Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS3(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study 