Density Functional Theory Study on Defect Feature of As<sub>Ga</sub>Ga<sub>As</sub> in Gallium Arsenide

<div>(a) Supercell structure model of the surface double antisite <svg height="12.0621pt" id="M21" style="vertical-align:-3.2957pt" version="1.1" viewbox="-0.0498162 -8.7664 50.1748 12.0621" width="50.1748pt" 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="M673 0V28C608 34 594 43 563 129C499 303 432 494 370 665L339 656L132 132C98 43 84 37 20 28V0H238V28C162 35 154 45 175 108C188 150 203 192 219 237H432C454 176 474 122 487 83S491 36 428 28V0H673ZM418 280H234C265 362 296 450 328 535H330L418 280Z" id="g121-63"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="691" vert-adv-y="691"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.774,0)"><path d="M319 325C317 349 306 409 297 431C277 440 250 449 209 449C117 449 57 389 57 319C57 243 122 209 182 182C232 159 261 135 261 91C261 48 227 21 190 21C130 21 85 79 68 145L41 140C41 104 51 36 58 22C75 7 121 -12 172 -12C252 -12 337 35 337 126C337 195 286 231 210 262C166 281 126 304 126 348C126 388 152 417 191 417C240 417 274 378 294 318L319 325Z" id="g121-113"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="367" vert-adv-y="367"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,13.597,3.132)"><path d="M700 305H441V272C542 264 548 258 548 186V107C548 64 536 53 516 42C493 30 462 24 429 24C237 24 151 189 151 333C151 517 264 626 415 626C507 626 585 594 609 470L642 476C634 544 629 601 626 636C594 644 513 665 429 665C234 665 46 554 46 321C46 123 194 -15 415 -15C495 -15 578 7 642 22C635 50 635 81 635 116V201C635 259 639 264 700 272V305Z" id="g58-69"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="725" vert-adv-y="725"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,20.194,3.132)"><path d="M442 39L431 68C420 63 406 57 394 57C377 57 359 71 359 118V301C359 353 349 393 314 424C291 443 261 451 230 451C171 438 107 401 79 381C59 366 46 355 46 340C46 316 72 295 91 295C106 295 117 303 122 319C131 350 139 371 152 384C163 397 178 404 197 404C246 404 281 365 281 293V278C260 262 186 232 124 213C69 194 41 161 41 112C41 47 92 -12 163 -12C195 -12 243 25 283 51C288 35 293 22 308 7C319 -4 339 -12 354 -12L442 39ZM281 87C262 68 226 51 199 51C169 51 129 74 129 126C129 162 151 181 190 198C211 208 259 229 281 240V87Z" id="g58-95"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="449" vert-adv-y="449"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,24.818,0)"><path d="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z" id="g121-69"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="715" vert-adv-y="715"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,34.113,0)"><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" id="g121-95"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="439" vert-adv-y="439"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,39.877,3.132)"><path d="M682 0V33C615 38 603 49 571 134C507 305 441 494 378 665L343 655L136 136C101 48 86 41 22 33V0H246V33C170 41 161 50 183 112C196 152 209 192 224 232H441C461 176 478 126 493 87C504 49 499 41 433 33V0H682ZM425 279H242C273 363 303 448 335 533H337L425 279Z" id="g58-63"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="703" vert-adv-y="703"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,46.119,3.132)"><path d="M327 325C324 350 312 408 304 433C283 442 256 451 213 451C120 451 59 391 59 320C59 243 125 210 188 181C237 158 266 136 266 93C266 52 231 24 195 24C134 24 93 81 74 148L42 143C42 106 51 37 59 23C78 8 125 -12 177 -12C257 -12 345 35 345 127C345 198 292 234 216 264C171 283 131 305 131 348C131 387 156 416 195 416C243 416 277 378 297 317L327 325Z" id="g58-113"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="376" vert-adv-y="376"></glyph.data></g></svg> defect. (b) The band structure and the total DOS of GaAs (001) surface with double antisite <svg height="12.0621pt" id="M22" style="vertical-align:-3.2957pt" version="1.1" viewbox="-0.0498162 -8.7664 50.1748 12.0621" width="50.1748pt" 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="M673 0V28C608 34 594 43 563 129C499 303 432 494 370 665L339 656L132 132C98 43 84 37 20 28V0H238V28C162 35 154 45 175 108C188 150 203 192 219 237H432C454 176 474 122 487 83S491 36 428 28V0H673ZM418 280H234C265 362 296 450 328 535H330L418 280Z" id="g121-63"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="691" vert-adv-y="691"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.774,0)"><path d="M319 325C317 349 306 409 297 431C277 440 250 449 209 449C117 449 57 389 57 319C57 243 122 209 182 182C232 159 261 135 261 91C261 48 227 21 190 21C130 21 85 79 68 145L41 140C41 104 51 36 58 22C75 7 121 -12 172 -12C252 -12 337 35 337 126C337 195 286 231 210 262C166 281 126 304 126 348C126 388 152 417 191 417C240 417 274 378 294 318L319 325Z" id="g121-113"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="367" vert-adv-y="367"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,13.597,3.132)"><path d="M700 305H441V272C542 264 548 258 548 186V107C548 64 536 53 516 42C493 30 462 24 429 24C237 24 151 189 151 333C151 517 264 626 415 626C507 626 585 594 609 470L642 476C634 544 629 601 626 636C594 644 513 665 429 665C234 665 46 554 46 321C46 123 194 -15 415 -15C495 -15 578 7 642 22C635 50 635 81 635 116V201C635 259 639 264 700 272V305Z" id="g58-69"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="725" vert-adv-y="725"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,20.194,3.132)"><path d="M442 39L431 68C420 63 406 57 394 57C377 57 359 71 359 118V301C359 353 349 393 314 424C291 443 261 451 230 451C171 438 107 401 79 381C59 366 46 355 46 340C46 316 72 295 91 295C106 295 117 303 122 319C131 350 139 371 152 384C163 397 178 404 197 404C246 404 281 365 281 293V278C260 262 186 232 124 213C69 194 41 161 41 112C41 47 92 -12 163 -12C195 -12 243 25 283 51C288 35 293 22 308 7C319 -4 339 -12 354 -12L442 39ZM281 87C262 68 226 51 199 51C169 51 129 74 129 126C129 162 151 181 190 198C211 208 259 229 281 240V87Z" id="g58-95"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="449" vert-adv-y="449"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,24.818,0)"><path d="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z" id="g121-69"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="715" vert-adv-y="715"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,34.113,0)"><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" id="g121-95"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="439" vert-adv-y="439"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,39.877,3.132)"><path d="M682 0V33C615 38 603 49 571 134C507 305 441 494 378 665L343 655L136 136C101 48 86 41 22 33V0H246V33C170 41 161 50 183 112C196 152 209 192 224 232H441C461 176 478 126 493 87C504 49 499 41 433 33V0H682ZM425 279H242C273 363 303 448 335 533H337L425 279Z" id="g58-63"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="703" vert-adv-y="703"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,46.119,3.132)"><path d="M327 325C324 350 312 408 304 433C283 442 256 451 213 451C120 451 59 391 59 320C59 243 125 210 188 181C237 158 266 136 266 93C266 52 231 24 195 24C134 24 93 81 74 148L42 143C42 106 51 37 59 23C78 8 125 -12 177 -12C257 -12 345 35 345 127C345 198 292 234 216 264C171 283 131 305 131 348C131 387 156 416 195 416C243 416 277 378 297 317L327 325Z" id="g58-113"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="376" vert-adv-y="376"></glyph.data></g></svg> defect.</div>

Journal of Nanomaterials

fig2

Figure 2

Figure 2: Density Functional Theory Study on Defect Feature of As<sub>Ga</sub>Ga<sub>As</sub> in Gallium Arsenide 

Journal of Nanomaterials

Density Functional Theory Study on Defect Feature of AsGaGaAs in Gallium Arsenide

Figure 2

Density Functional Theory Study on Defect Feature of As_GaGa_As in Gallium Arsenide