Электронные и транспортные свойства Ag₃PO₄ как основа для каталитических применений
Аннотация
Электронные, структурные и транспортные свойства полупроводника фосфата серебра Ag₃PO₄ исследованы методами первых принципов. Изучено влияние деформации на ширину запрещённой зоны, эффективные массы носителей заряда, их времена жизни и подвижности, константы упругих модулей и деформационные потенциалы. Показано, что фосфат серебра с кубической кристаллической решёткой является полупроводником как с прямыми, так и с непрямыми переходами (ширина запрещённой зоны соответственно 2,54 эВ и 2,47 эВ), что согласуется с экспериментальными данными. Установлено, что эффективные массы электронов примерно в три раза меньше, чем у дырок, а время жизни электронов (21,8 фс) значительно превышает время жизни дырок (2,9 фс), что указывает на электронный характер проводимости Ag₃PO₄. С увеличением деформации эффективная масса электронов возрастает, тогда как эффективная масса дырок практически не изменяется при сжимающей деформации, уменьшается при растягивающей деформации, а затем возвращается к исходному значению при дальнейшем увеличении растяжения. Подвижность электронов максимальна при отсутствии деформации (66,14 см²/(В·с)) и существенно снижается при её наличии. Полученные результаты могут быть использованы при проектировании фотокаталитических и тензочувствительных материалов на основе фосфата серебра.
Об авторах
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