Кристалл As4Se4 в сравнении с молекулой As4Se4: исследование геометрии и электронной структуры с помощью плосковолнового метода DFT
DOI:
https://doi.org/10.33910/2687-153X-2024-5-2-91-103Ключевые слова:
халькогениды, геометрическая и электронная структура, химическая связь, As4Se4, молекула, молекулярный кристалл, метод функционала плотностиАннотация
Молекулярные кристаллы халькогенидов обнаруживают широкий спектр изменений химических и физических свойств под действием света с энергией, превышающей ширину запрещенной зоны. Большинство этих свойств определяются электронной структурой. Однако по электронной структуре As4Se4 имеется лишь несколько теоретических статей по молекуле и всего только две — по кристаллу As4Se4. В настоящей работе впервые были сопоставлены геометрическая и электронная структура кристалла As4Se4 и молекулы As4Se4, рассчитанные в рамках периодической модели методом DFT в одних и тех же приближениях. При этом были рассчитаны равновесные длины связей и валентные углы вместе с разностными электронными плотностями, зарядами Малликена, Лёвдина и Бадера, а также Малликеновскими заселенностями перекрывания, и проведён сравнительный анализ характера химической связи в кристалле As4Se4 и молекуле As4Se4. Выполненные DFT расчеты зонной структуры показали, что кристалл As4Se4 является непрямозонным полупроводником.
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