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

<table class="table-group" id="tab3"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left" rowspan="2">Phase</td><td class="align_center" colspan="2"><svg height="11.9087pt" id="M23" style="vertical-align:-3.2728pt" version="1.1" viewbox="-0.0498162 -8.6359 25.0667 11.9087" width="25.0667pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M298 36L289 62C276 55 253 45 228 45C202 45 169 60 169 141V397H276C289 405 292 426 282 437H169V574L155 576L90 509V437H45L17 408L21 397H90V107C90 28 125 -12 188 -12C198 -12 213 -8 230 1L298 36Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,10.664,3.132)"><path d="M257 449C165 449 37 374 37 209C37 98 119 -12 256 -12C355 -12 473 65 473 226C473 349 381 449 257 449ZM244 416C333 416 380 320 380 204C380 67 329 21 267 21C184 21 130 115 130 241C130 354 184 416 244 416Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,15.204,3.132)"><path d="M298 36L289 62C276 55 253 45 228 45C202 45 169 60 169 141V397H276C289 405 292 426 282 437H169V574L155 576L90 509V437H45L17 408L21 397H90V107C90 28 125 -12 188 -12C198 -12 213 -8 230 1L298 36Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,18.034,3.132)"><path d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 111 303 116 319C124 349 133 371 145 385C156 397 171 404 190 404C241 404 275 364 275 291V274C253 256 180 229 120 209C65 190 39 159 39 110C39 47 88 -12 159 -12C189 -12 237 25 277 52C282 35 288 21 301 8C312 -3 333 -12 348 -12L433 39ZM275 84C256 65 221 48 195 48C164 48 124 73 124 124C124 161 146 180 185 198C206 208 254 229 275 240V84Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,22.075,3.132)"><path d="M238 0V26C174 32 166 38 166 104V712C132 700 70 683 18 677V653C81 647 87 645 87 577V104C87 38 78 32 15 26V0H238Z"></path></g></svg> (Ry/unit cell)</td><td class="align_center" colspan="2"><svg height="11.9087pt" id="M24" style="vertical-align:-3.2728pt" version="1.1" viewbox="-0.0498162 -8.6359 21.1664 11.9087" width="21.1664pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M493 503C489 551 484 614 483 650H43V622C120 616 128 611 128 525V126C128 40 120 34 40 28V0H312V28C221 34 213 40 213 126V307H316C407 307 412 296 424 227H453V420H424C412 355 407 346 316 346H213V584C213 613 216 616 246 616H322C398 616 419 607 436 579C449 559 455 539 464 499L493 503Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.583,3.132)"><path d="M257 449C165 449 37 374 37 209C37 98 119 -12 256 -12C355 -12 473 65 473 226C473 349 381 449 257 449ZM244 416C333 416 380 320 380 204C380 67 329 21 267 21C184 21 130 115 130 241C130 354 184 416 244 416Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,17.115,3.132)"><path d="M181 342V451C133 431 89 419 40 411V388C98 381 102 377 102 311V104C102 38 95 32 33 26V0H263V26C186 32 181 38 181 104V287C203 343 235 372 261 372C277 372 289 366 304 352C310 346 318 345 330 350C349 359 362 379 362 399C362 422 338 449 304 449C256 449 213 393 183 342H181Z"></path></g></svg> (Ry/atom)</td></tr><tr class="thead"><td class="align_center">mBJ</td><td class="align_center"><span style="width: 45.8268ptpx;"><svg height="10.7539pt" id="M25" style="vertical-align:-2.22892pt" version="1.1" viewbox="-0.0498162 -8.52498 45.8268 10.7539" width="45.8268pt" 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="M797 0V26C739 32 732 36 732 103V296C732 394 682 449 605 449C576 449 550 437 529 423C504 407 475 389 446 366C425 418 382 449 334 449C303 449 279 437 253 421C222 403 201 385 180 371V452C135 432 85 419 41 411V388C99 379 102 374 102 310V103C102 38 93 32 27 26V0H238V26C189 32 180 38 180 103V338C210 363 250 390 289 390C351 390 377 348 377 275V103C377 37 368 32 306 26V0H520V26C465 32 456 38 456 101V296C456 314 455 326 453 338C491 369 529 390 565 390C628 390 653 345 653 274V107C653 36 642 32 583 26V0H797Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.647,0)"><path d="M372 352C427 368 507 407 507 502C507 548 486 592 451 616C420 638 376 650 301 650H44V622C124 616 128 610 128 527V123C128 40 122 34 36 28V0H257C336 0 402 12 453 40C512 72 548 124 548 191C548 291 471 335 372 350V352ZM213 362V558C213 591 216 602 226 608C235 614 258 618 282 618C377 618 415 558 415 490C415 406 369 362 260 362H213ZM213 328H258C380 328 450 283 450 181C450 76 377 35 296 34C231 34 213 53 213 125V328Z"></path></g><g transform="matrix(.013,0,0,-0.013,18.291,0)"><path d="M303 650H44V622C125 616 133 609 133 525V185C133 100 131 42 123 -6C112 -63 83 -109 27 -136L39 -165C65 -157 98 -138 132 -107C198 -46 218 23 218 152V525C218 609 226 616 303 622V650Z"></path></g><g transform="matrix(.013,0,0,-0.013,25.558,0)"><path d="M535 290V340H323V533H265V340H52V290H265V84H323V290H535ZM535 -22V28H52V-22H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,36.095,0)"><path d="M716 650H478V622C549 617 570 605 575 566C579 535 582 493 582 401V326C582 161 537 40 393 40C269 40 205 133 205 294V521C205 611 213 617 291 622V650H33V622C111 615 120 611 120 521V272C120 154 148 80 208 34C252 0 309 -14 368 -14C434 -14 501 7 548 55C605 116 623 201 623 319V401C623 493 626 536 629 563C633 605 656 618 716 622V650Z"></path></g></svg></span></td><td class="align_center">mBJ</td><td class="align_center"><span style="width: 45.8268ptpx;"><svg height="10.7539pt" id="M26" style="vertical-align:-2.22892pt" version="1.1" viewbox="-0.0498162 -8.52498 45.8268 10.7539" width="45.8268pt" 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="M797 0V26C739 32 732 36 732 103V296C732 394 682 449 605 449C576 449 550 437 529 423C504 407 475 389 446 366C425 418 382 449 334 449C303 449 279 437 253 421C222 403 201 385 180 371V452C135 432 85 419 41 411V388C99 379 102 374 102 310V103C102 38 93 32 27 26V0H238V26C189 32 180 38 180 103V338C210 363 250 390 289 390C351 390 377 348 377 275V103C377 37 368 32 306 26V0H520V26C465 32 456 38 456 101V296C456 314 455 326 453 338C491 369 529 390 565 390C628 390 653 345 653 274V107C653 36 642 32 583 26V0H797Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.647,0)"><path d="M372 352C427 368 507 407 507 502C507 548 486 592 451 616C420 638 376 650 301 650H44V622C124 616 128 610 128 527V123C128 40 122 34 36 28V0H257C336 0 402 12 453 40C512 72 548 124 548 191C548 291 471 335 372 350V352ZM213 362V558C213 591 216 602 226 608C235 614 258 618 282 618C377 618 415 558 415 490C415 406 369 362 260 362H213ZM213 328H258C380 328 450 283 450 181C450 76 377 35 296 34C231 34 213 53 213 125V328Z"></path></g><g transform="matrix(.013,0,0,-0.013,18.291,0)"><path d="M303 650H44V622C125 616 133 609 133 525V185C133 100 131 42 123 -6C112 -63 83 -109 27 -136L39 -165C65 -157 98 -138 132 -107C198 -46 218 23 218 152V525C218 609 226 616 303 622V650Z"></path></g><g transform="matrix(.013,0,0,-0.013,25.558,0)"><path d="M535 290V340H323V533H265V340H52V290H265V84H323V290H535ZM535 -22V28H52V-22H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,36.095,0)"><path d="M716 650H478V622C549 617 570 605 575 566C579 535 582 493 582 401V326C582 161 537 40 393 40C269 40 205 133 205 294V521C205 611 213 617 291 622V650H33V622C111 615 120 611 120 521V272C120 154 148 80 208 34C252 0 309 -14 368 -14C434 -14 501 7 548 55C605 116 623 201 623 319V401C623 493 626 536 629 563C633 605 656 618 716 622V650Z"></path></g></svg></span></td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">221-Pm-3m</td><td class="align_center">-9121.147677</td><td class="align_center">-9121.123864</td><td class="align_center">-2.654974207</td><td class="align_center">-2.6502116</td></tr><tr><td class="align_left">127-P4/mbm</td><td class="align_center">-18242.3249</td><td class="align_center">-18242.2846</td><td class="align_center">-2.65793023</td><td class="align_center">-2.65390277</td></tr><tr><td class="align_left">62-Pnma</td><td class="align_center">-36484.4287</td><td class="align_center">-36484.4146</td><td class="align_center">-2.64687303</td><td class="align_center">-2.64616861</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Total energy (Ry/unit cell) and formation energy for (Ry/atom) of ferromagnetic GeFeS<sub>3</sub> compound using mBJ and <span class="nowrap"><svg height="10.7539pt" id="M22" style="vertical-align:-2.22892pt" version="1.1" viewbox="-0.0498162 -8.52498 45.8268 10.7539" width="45.8268pt" 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="M797 0V26C739 32 732 36 732 103V296C732 394 682 449 605 449C576 449 550 437 529 423C504 407 475 389 446 366C425 418 382 449 334 449C303 449 279 437 253 421C222 403 201 385 180 371V452C135 432 85 419 41 411V388C99 379 102 374 102 310V103C102 38 93 32 27 26V0H238V26C189 32 180 38 180 103V338C210 363 250 390 289 390C351 390 377 348 377 275V103C377 37 368 32 306 26V0H520V26C465 32 456 38 456 101V296C456 314 455 326 453 338C491 369 529 390 565 390C628 390 653 345 653 274V107C653 36 642 32 583 26V0H797Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.647,0)"><path d="M372 352C427 368 507 407 507 502C507 548 486 592 451 616C420 638 376 650 301 650H44V622C124 616 128 610 128 527V123C128 40 122 34 36 28V0H257C336 0 402 12 453 40C512 72 548 124 548 191C548 291 471 335 372 350V352ZM213 362V558C213 591 216 602 226 608C235 614 258 618 282 618C377 618 415 558 415 490C415 406 369 362 260 362H213ZM213 328H258C380 328 450 283 450 181C450 76 377 35 296 34C231 34 213 53 213 125V328Z"></path></g><g transform="matrix(.013,0,0,-0.013,18.291,0)"><path d="M303 650H44V622C125 616 133 609 133 525V185C133 100 131 42 123 -6C112 -63 83 -109 27 -136L39 -165C65 -157 98 -138 132 -107C198 -46 218 23 218 152V525C218 609 226 616 303 622V650Z"></path></g><g transform="matrix(.013,0,0,-0.013,25.558,0)"><path d="M535 230V280H323V490H265V280H52V230H265V-3H323V230H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,36.095,0)"><path d="M716 650H478V622C549 617 570 605 575 566C579 535 582 493 582 401V326C582 161 537 40 393 40C269 40 205 133 205 294V521C205 611 213 617 291 622V650H33V622C111 615 120 611 120 521V272C120 154 148 80 208 34C252 0 309 -14 368 -14C434 -14 501 7 548 55C605 116 623 201 623 319V401C623 493 626 536 629 563C633 605 656 618 716 622V650Z"></path></g></svg>.</span></div>

International Journal of Energy Research

tab3

Table 3

Table 3: 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 

Table 3 | Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS3(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study 